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MMsINC code: MMs01207591

Type: Ionized
Formula: C₁₉H₁₇ClNO₂-

SMILES:

Clc1cc2c([nH]cc2C(CCc2ccccc2)CC(=O)[O-])cc1

InChI:

InChI=1/C19H18ClNO2/c20-15-8-9-18-16(11-15)17(12-21-18)14(10-19(22)23)7-6-13-4-2-1-3-5-13/h1-5,8-9,11-12,14,21H,6-7,10H2,(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.444 kcal/mol

Physical Properties
Molecular Weight: 326.803 g/mol	logS: -5.11491	SlogP: 3.67767	Reactive groups: 0

Topological Properties
Globularity: 0.164504	Sterimol/B1: 3.56231	Sterimol/B2: 4.3309	Sterimol/B3: 5.1816
Sterimol/B4: 6.45184	Sterimol/L: 15.131

Surface and Volume Properties
Accessible surface: 570.136	Positive charged surface: 275.836	Negative charged surface: 292.607	Volume: 311.5
Hydrophobic surface: 451.595	Hydrophilic surface: 118.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01207590
COMGENEX-ZINC06775436