MMsINC Database Search


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MMsINC code: MMs02846049

Type: Neutral
Formula: C₁₂H₆Cl₂O₂

SMILES:

Clc1cc(Cl)cc2Oc3c(Oc12)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2813 kcal/mol

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

Topological Properties
Globularity: 1.69864e-07	Sterimol/B1: 2.09725	Sterimol/B2: 2.09809	Sterimol/B3: 3.25167
Sterimol/B4: 5.89253	Sterimol/L: 13.1349

Surface and Volume Properties
Accessible surface: 427.385	Positive charged surface: 168.321	Negative charged surface: 259.064	Volume: 206.25
Hydrophobic surface: 427.385	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.