MMsINC Database Search


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MMsINC code: MMs03537745

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1c(cccc1O)-c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6542 kcal/mol

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

Topological Properties
Globularity: 0.0521834	Sterimol/B1: 2.20228	Sterimol/B2: 2.39341	Sterimol/B3: 3.51007
Sterimol/B4: 5.8542	Sterimol/L: 13.3346

Surface and Volume Properties
Accessible surface: 419.85	Positive charged surface: 171.911	Negative charged surface: 243.719	Volume: 207.5
Hydrophobic surface: 373.116	Hydrophilic surface: 46.734

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.