MMsINC Database Search


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MMsINC code: MMs03539611

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cc(ccc1O)-c1ccc(Cl)cc1

InChI:

InChI=1/C12H8Cl2O/c13-10-4-1-8(2-5-10)9-3-6-12(15)11(14)7-9/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0371 kcal/mol

Physical Properties
Molecular Weight: 239.101 g/mol	logS: -4.91789	SlogP: 4.366	Reactive groups: 0

Topological Properties
Globularity: 0.00330649	Sterimol/B1: 2.14505	Sterimol/B2: 2.21125	Sterimol/B3: 3.44802
Sterimol/B4: 4.9163	Sterimol/L: 13.9372

Surface and Volume Properties
Accessible surface: 420.177	Positive charged surface: 145.507	Negative charged surface: 263.598	Volume: 206.375
Hydrophobic surface: 373.978	Hydrophilic surface: 46.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.