MMsINC Database Search


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MMsINC code: MMs00824145

Type: Ionized
Formula: C₁₂H₁₀ClO₂-

SMILES:

Clc1ccc(cc1)\C=C\C(=C/C(=O)[O-])\C

InChI:

InChI=1/C12H11ClO2/c1-9(8-12(14)15)2-3-10-4-6-11(13)7-5-10/h2-8H,1H3,(H,14,15)/p-1/b3-2+,9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7418 kcal/mol

Physical Properties
Molecular Weight: 221.663 g/mol	logS: -4.31796	SlogP: 2.0494	Reactive groups: 0

Topological Properties
Globularity: 0.0319981	Sterimol/B1: 2.25464	Sterimol/B2: 2.53654	Sterimol/B3: 3.43513
Sterimol/B4: 5.18231	Sterimol/L: 15.1366

Surface and Volume Properties
Accessible surface: 440.36	Positive charged surface: 181.554	Negative charged surface: 258.805	Volume: 209.125
Hydrophobic surface: 337.478	Hydrophilic surface: 102.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00824144
CHEMBRIDGE-ZINC04996881