MMsINC Database Search


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MMsINC code: MMs02838913

Type: Ionized
Formula: C₁₂H₁₁ClNO₂-

SMILES:

Clc1cc2c([nH]c(C)c2CCC(=O)[O-])cc1

InChI:

InChI=1/C12H12ClNO2/c1-7-9(3-5-12(15)16)10-6-8(13)2-4-11(10)14-7/h2,4,6,14H,3,5H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6596 kcal/mol

Physical Properties
Molecular Weight: 236.678 g/mol	logS: -2.8957	SlogP: 1.81219	Reactive groups: 0

Topological Properties
Globularity: 0.0750686	Sterimol/B1: 2.42366	Sterimol/B2: 2.77078	Sterimol/B3: 3.27119
Sterimol/B4: 8.23358	Sterimol/L: 12.0089

Surface and Volume Properties
Accessible surface: 435.337	Positive charged surface: 199.82	Negative charged surface: 230.801	Volume: 215.375
Hydrophobic surface: 310.33	Hydrophilic surface: 125.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02838912
PUBCHEM-ZINC01995740