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MMsINC code: MMs02823847

Type: Ionized
Formula: C₉H₆Cl₃O₃-

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCC(=O)[O-]

InChI:

InChI=1/C9H7Cl3O3/c10-5-3-6(11)9(7(12)4-5)15-2-1-8(13)14/h3-4H,1-2H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9823 kcal/mol

Physical Properties
Molecular Weight: 268.503 g/mol	logS: -3.77634	SlogP: 2.1656	Reactive groups: 0

Topological Properties
Globularity: 0.0659021	Sterimol/B1: 2.83619	Sterimol/B2: 3.56789	Sterimol/B3: 3.61751
Sterimol/B4: 5.98491	Sterimol/L: 14.0107

Surface and Volume Properties
Accessible surface: 427.595	Positive charged surface: 130.383	Negative charged surface: 297.212	Volume: 204
Hydrophobic surface: 322.309	Hydrophilic surface: 105.286

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:

MMs02823846
PUBCHEM-ZINC01845690