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MMsINC code: MMs03068339

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1c2c([nH]c(-c3ccccc3OCC)c2CC(O)=O)c(cc1)C

InChI:

InChI=1/C19H18ClNO3/c1-3-24-15-7-5-4-6-12(15)19-13(10-16(22)23)17-14(20)9-8-11(2)18(17)21-19/h4-9,21H,3,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3443 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.37318	SlogP: 4.82249	Reactive groups: 0

Topological Properties
Globularity: 0.338032	Sterimol/B1: 2.23245	Sterimol/B2: 2.77722	Sterimol/B3: 7.61602
Sterimol/B4: 8.50662	Sterimol/L: 13.3592

Surface and Volume Properties
Accessible surface: 573.325	Positive charged surface: 324.444	Negative charged surface: 245.733	Volume: 318.5
Hydrophobic surface: 452.747	Hydrophilic surface: 120.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068340
PUBCHEM-ZINC03746262