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MMsINC code: MMs00047662

Type: Ionized
Formula: C₉H₆Cl₃O₂-

SMILES:

Clc1cc(Cl)ccc1CC(Cl)C(=O)[O-]

InChI:

InChI=1/C9H7Cl3O2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3H2,(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7779 kcal/mol

Physical Properties
Molecular Weight: 252.504 g/mol	logS: -3.91006	SlogP: 2.31307	Reactive groups: 0

Topological Properties
Globularity: 0.0867864	Sterimol/B1: 2.52747	Sterimol/B2: 2.98686	Sterimol/B3: 3.67149
Sterimol/B4: 5.88601	Sterimol/L: 12.8653

Surface and Volume Properties
Accessible surface: 405.232	Positive charged surface: 108.726	Negative charged surface: 296.506	Volume: 196.625
Hydrophobic surface: 263.809	Hydrophilic surface: 141.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00047661
APOLLO-ZINC00165199