MMsINC Database Search


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MMsINC code: MMs03545684

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1c(O)c(ccc1Cl)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2797 kcal/mol

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

Topological Properties
Globularity: 0.055971	Sterimol/B1: 2.68272	Sterimol/B2: 2.98851	Sterimol/B3: 3.7013
Sterimol/B4: 4.30674	Sterimol/L: 13.3632

Surface and Volume Properties
Accessible surface: 416.727	Positive charged surface: 162.073	Negative charged surface: 249.867	Volume: 206
Hydrophobic surface: 384.475	Hydrophilic surface: 32.252

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.