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MMsINC code: MMs01728314

Type: Ionized
Formula: C₁₅H₁₁ClNO₂-

SMILES:

Clc1cc2c3c([nH]c2cc1)cc(cc3)C(C(=O)[O-])C

InChI:

InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1295 kcal/mol

Physical Properties
Molecular Weight: 272.711 g/mol	logS: -4.74884	SlogP: 2.8279	Reactive groups: 0

Topological Properties
Globularity: 0.0514135	Sterimol/B1: 2.37825	Sterimol/B2: 4.0363	Sterimol/B3: 4.16975
Sterimol/B4: 5.37852	Sterimol/L: 14.5668

Surface and Volume Properties
Accessible surface: 481.473	Positive charged surface: 206.435	Negative charged surface: 262.867	Volume: 246.375
Hydrophobic surface: 360.834	Hydrophilic surface: 120.639

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

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Parent related molecule:

MMs01728313
IBS-ZINC00020235