MMsINC Database Search


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MMsINC code: MMs03541592

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cc(Cl)ccc1-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5851 kcal/mol

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

Topological Properties
Globularity: 0.0948257	Sterimol/B1: 2.29835	Sterimol/B2: 2.9805	Sterimol/B3: 3.58139
Sterimol/B4: 5.3668	Sterimol/L: 13.3681

Surface and Volume Properties
Accessible surface: 413.324	Positive charged surface: 162.459	Negative charged surface: 249.481	Volume: 207.5
Hydrophobic surface: 380.572	Hydrophilic surface: 32.752

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.