MMsINC Database Search


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MMsINC code: MMs02901888

Type: Neutral
Formula: C₉H₈Cl₂O

SMILES:

Clc1ccc(OC\C=C\Cl)cc1

InChI:

InChI=1/C9H8Cl2O/c10-6-1-7-12-9-4-2-8(11)3-5-9/h1-6H,7H2/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8001 kcal/mol

Physical Properties
Molecular Weight: 203.068 g/mol	logS: -3.2074	SlogP: 3.5802	Reactive groups: 0

Topological Properties
Globularity: 0.0260264	Sterimol/B1: 2.39722	Sterimol/B2: 2.52874	Sterimol/B3: 2.75768
Sterimol/B4: 5.20361	Sterimol/L: 14.638

Surface and Volume Properties
Accessible surface: 400.256	Positive charged surface: 149.292	Negative charged surface: 250.964	Volume: 178.75
Hydrophobic surface: 374.119	Hydrophilic surface: 26.137

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

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Ions/Tautomers related molecules: no related molecules available.