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MMsINC code: MMs00877446

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)CC)ccc1

InChI:

InChI=1/C19H17ClN2O3/c1-2-22(13-7-5-6-12(20)10-13)17(23)11-15-14-8-3-4-9-16(14)21-18(15)19(24)25/h3-10,21H,2,11H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4931 kcal/mol

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -5.04452	SlogP: 2.78037	Reactive groups: 0

Topological Properties
Globularity: 0.138241	Sterimol/B1: 2.51363	Sterimol/B2: 3.36579	Sterimol/B3: 5.62639
Sterimol/B4: 7.13535	Sterimol/L: 17.134

Surface and Volume Properties
Accessible surface: 570.91	Positive charged surface: 276.619	Negative charged surface: 290.798	Volume: 325.125
Hydrophobic surface: 438.88	Hydrophilic surface: 132.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00877445
CHEMDIV-ZINC02461794