MMsINC Database Search


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MMsINC code: MMs01871704

Type: Neutral
Formula: C₁₁H₆Cl₂O₂

SMILES:

Clc1ccccc1-c1oc(cc1)C(Cl)=O

InChI:

InChI=1/C11H6Cl2O2/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.558 kcal/mol

Physical Properties
Molecular Weight: 241.073 g/mol	logS: -5.39207	SlogP: 3.979	Reactive groups: 1

Topological Properties
Globularity: 0.0453867	Sterimol/B1: 2.47433	Sterimol/B2: 2.56088	Sterimol/B3: 3.4464
Sterimol/B4: 5.52129	Sterimol/L: 13.7004

Surface and Volume Properties
Accessible surface: 412.833	Positive charged surface: 143.401	Negative charged surface: 269.431	Volume: 198.625
Hydrophobic surface: 291.296	Hydrophilic surface: 121.537

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.