MMsINC Database Search


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MMsINC code: MMs00259449

Type: Neutral
Formula: C₁₃H₆Cl₄O₂

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(Cl)cc1Cl)=O

InChI:

InChI=1/C13H6Cl4O2/c14-7-1-3-9(10(16)5-7)13(18)19-12-4-2-8(15)6-11(12)17/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6266 kcal/mol

Physical Properties
Molecular Weight: 336.001 g/mol	logS: -6.4361	SlogP: 5.5194	Reactive groups: 0

Topological Properties
Globularity: 0.0833725	Sterimol/B1: 2.39526	Sterimol/B2: 3.91536	Sterimol/B3: 4.03406
Sterimol/B4: 5.85217	Sterimol/L: 16.5911

Surface and Volume Properties
Accessible surface: 503.456	Positive charged surface: 141.332	Negative charged surface: 362.124	Volume: 256
Hydrophobic surface: 489.128	Hydrophilic surface: 14.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.