MMsINC Database Search


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MMsINC code: MMs03537713

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1c(cccc1Cl)-c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0028 kcal/mol

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

Topological Properties
Globularity: 0.0532819	Sterimol/B1: 2.33866	Sterimol/B2: 2.3577	Sterimol/B3: 3.46422
Sterimol/B4: 5.69952	Sterimol/L: 12.7253

Surface and Volume Properties
Accessible surface: 416.769	Positive charged surface: 175.485	Negative charged surface: 237.065	Volume: 208.625
Hydrophobic surface: 366.072	Hydrophilic surface: 50.697

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.