MMsINC Database Search


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MMsINC code: MMs02823714

Type: Neutral
Formula: C₁₂H₆Cl₂O₂

SMILES:

Clc1c2Oc3c(Oc2ccc1)cccc3Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.342 kcal/mol

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

Topological Properties
Globularity: 1.33459e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10011	Sterimol/B3: 3.25914
Sterimol/B4: 5.85801	Sterimol/L: 11.995

Surface and Volume Properties
Accessible surface: 416.631	Positive charged surface: 170.11	Negative charged surface: 246.521	Volume: 208.375
Hydrophobic surface: 416.631	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.