MMsINC Database Search


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MMsINC code: MMs03539947

Type: Neutral
Formula: C₁₂H₆Cl₂O₂

SMILES:

Clc1c2Oc3c(Oc2ccc1)cc(Cl)cc3

InChI:

InChI=1/C12H6Cl2O2/c13-7-4-5-9-11(6-7)15-10-3-1-2-8(14)12(10)16-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6866 kcal/mol

Physical Properties
Molecular Weight: 253.084 g/mol	logS: -5.59686	SlogP: 4.8914	Reactive groups: 0

Topological Properties
Globularity: 1.93607e-07	Sterimol/B1: 2.09772	Sterimol/B2: 2.09819	Sterimol/B3: 3.225
Sterimol/B4: 5.8894	Sterimol/L: 13.1968

Surface and Volume Properties
Accessible surface: 423.88	Positive charged surface: 168.108	Negative charged surface: 255.772	Volume: 205.125
Hydrophobic surface: 423.88	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.