MMsINC Database Search


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MMsINC code: MMs02845176

Type: Neutral
Formula: C₁₂H₈Cl₂O

SMILES:

Clc1cc(cc(Cl)c1O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8135 kcal/mol

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

Topological Properties
Globularity: 0.00336864	Sterimol/B1: 2.097	Sterimol/B2: 2.26243	Sterimol/B3: 4.7498
Sterimol/B4: 4.7503	Sterimol/L: 12.7239

Surface and Volume Properties
Accessible surface: 420.035	Positive charged surface: 144.829	Negative charged surface: 264.135	Volume: 208.25
Hydrophobic surface: 379.441	Hydrophilic surface: 40.594

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.