MMsINC Database Search


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MMsINC code: MMs00291956

Type: Ionized
Formula: C₁₁H₇ClNO₂-

SMILES:

Clc1cc2cc(C(=O)[O-])c(nc2cc1)C

InChI:

InChI=1/C11H8ClNO2/c1-6-9(11(14)15)5-7-4-8(12)2-3-10(7)13-6/h2-5H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3555 kcal/mol

Physical Properties
Molecular Weight: 220.635 g/mol	logS: -3.25095	SlogP: 1.56012	Reactive groups: 0

Topological Properties
Globularity: 0.0125422	Sterimol/B1: 2.31915	Sterimol/B2: 2.43218	Sterimol/B3: 2.6649
Sterimol/B4: 6.07942	Sterimol/L: 12.5972

Surface and Volume Properties
Accessible surface: 397.776	Positive charged surface: 164.599	Negative charged surface: 227.866	Volume: 191.375
Hydrophobic surface: 301.275	Hydrophilic surface: 96.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00291955
ASINEX-ZINC03886834