MMsINC Database Search


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MMsINC code: MMs03539621

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cc(Cl)ccc1-c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.111 kcal/mol

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

Topological Properties
Globularity: 0.0499483	Sterimol/B1: 2.12534	Sterimol/B2: 3.49886	Sterimol/B3: 3.70237
Sterimol/B4: 4.4971	Sterimol/L: 13.9382

Surface and Volume Properties
Accessible surface: 419.258	Positive charged surface: 171.038	Negative charged surface: 244.028	Volume: 207.125
Hydrophobic surface: 367.538	Hydrophilic surface: 51.72

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.