MMsINC Database Search


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MMsINC code: MMs02892837

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1ccc(Cl)cc1-c1ccccc1O

InChI:

InChI=1/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9053 kcal/mol

Physical Properties
Molecular Weight: 239.101 g/mol	logS: -4.91789	SlogP: 4.366	Reactive groups: 0

Topological Properties
Globularity: 0.102228	Sterimol/B1: 2.87471	Sterimol/B2: 3.07207	Sterimol/B3: 4.07509
Sterimol/B4: 5.47388	Sterimol/L: 12.1479

Surface and Volume Properties
Accessible surface: 410.789	Positive charged surface: 161.129	Negative charged surface: 248.276	Volume: 206.875
Hydrophobic surface: 378.037	Hydrophilic surface: 32.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.