MMsINC Database Search


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MMsINC code: MMs00120950

Type: Ionized
Formula: C₁₃H₁₁ClNO₂-

SMILES:

Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)[O-]

InChI:

InChI=1/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3356 kcal/mol

Physical Properties
Molecular Weight: 248.689 g/mol	logS: -3.62873	SlogP: 1.99107	Reactive groups: 0

Topological Properties
Globularity: 0.0463857	Sterimol/B1: 2.91633	Sterimol/B2: 2.92825	Sterimol/B3: 4.39911
Sterimol/B4: 4.80685	Sterimol/L: 12.5964

Surface and Volume Properties
Accessible surface: 427.505	Positive charged surface: 216.373	Negative charged surface: 204.911	Volume: 219.625
Hydrophobic surface: 334.441	Hydrophilic surface: 93.064

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:

MMs00120949
ASINEX-ZINC00340258