1. The document describes determining the physicochemical properties of the Romazarit structure using drug design software. 2. It analyzes properties like logP, clogP, molecular weight, hydrogen bond donors and acceptors, and molar refractivity to screen for drug-likeness based on Lipinski's Rule of Five. 3. The software calculates that Romazarit has a molecular weight of 315.94, logP of 1.733, 5 hydrogen bond acceptors, 0 hydrogen bond donors, and a molar refractivity of 83.1, meeting the criteria for drug-likeness.

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Medicinal Chemistry III BP607P
V. Determination of physicochemical properties such as logP, clogP, MR, Molecular weight,
Hydrogen bond donors and acceptors for class of drugs course content using drug design
software Drug likeliness screening (Lipinskies RO5)
Aim: Determination of physicochemical properties of Romazarit structure such as logP,
clogP, MR, Molecular weight, Hydrogen bond donors and acceptors for class of drugs course
content using drug design software Drug likeliness screening (Lipinskies RO5)
References: Department of Pharmacoinformatics, National Institute of Pharmaceutical
Education and Research NIPER S.A.S. Nagar, Punjab-160062, India
http://www.niper.gov.in/pi_dev_tools/DruLiToWeb/DruLiTo_index.html
Introduction:
Lipinski Rule of Five
Lipinski rule of 5 helps in distinguishing between drug like and non drug like molecules. It
predicts high probability of success or failure due to drug likeness for molecules complying
with 2 or more of the following rules.
1. Molecular mass less than 500 Dalton
2. High lipophilicity (expressed as LogP less than 5)
3. Less than 5 hydrogen bond donors
4. Less than 10 hydrogen bond acceptors
5. Molar refractivity should be between 40-130
Drug-likeness rules are set of guidelines for the structural properties of compounds, used for
fast calculation of drug-like properties of a molecule. These guidelines are not absolute, nor
are they intended to form strict cutoff values for which property values are drug-like and
which are not drug-like. Nevertheless, they can be quite effective and efficient.
DruLiTo is an open source virtual screening tool. Its calculation is based on the various drug
likeness rules like Lipinski's rule, MDDR-like rule, Veber rule, Ghose filter, BBB rule,
CMC-50 like rule and Quantitative Estimate of Drug-likeness (QED). DruLiTo uses the
Chemistry Development Kit (CDK), a Java library for descriptor calculation.

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Romazarite Structure Model
Sr. No
Title
Calculated
Properties
Romazarit structure Model.cdx Value
1 MW 315.94
2 logp 1.733
3 Alogp 2.018
4 HBA 5
5 HBD 0
6 TPSA 57.12
7 AMR 83.1
8 nRB 6
9 nAtom 22
10 nAcidic Group 0
11 RC 2
12 nRigidB 17
13 nAromRing 2
14 nHB 5
15 SAlerts 1
N
O
O
Cl
H3C
ONa
O
Lipophilic Moiety
Hetrocyclic Ring
Linker
Carboxylic Acid
Function

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Reference Value from Pub Chem :-
Property Name Property Value Reference
Molecular Weight 309.74 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
XLogP3-AA 2.9 Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Hydrogen Bond Donor Count 1 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Hydrogen Bond Acceptor Count 5 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Rotatable Bond Count 5 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Exact Mass 309.076786 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
Monoisotopic Mass 309.076786 g/mol Computed by PubChem 2.1 (PubChem release 2019.06.18)
Topological Polar Surface Area 72.6 Ų Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Heavy Atom Count 21 Computed by PubChem
Formal Charge 0 Computed by PubChem
Complexity 369 Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Isotope Atom Count 0 Computed by PubChem
Defined Atom Stereocenter Count 0 Computed by PubChem
Undefined Atom Stereocenter Count 0 Computed by PubChem
Defined Bond Stereocenter Count 0 Computed by PubChem
Undefined Bond Stereocenter Count 0 Computed by PubChem
Covalently-Bonded Unit Count 1 Computed by PubChem
Compound Is Canonicalized Yes Computed by PubChem (release 2019.01.04)