MMsINC Database Search


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MMsINC code: MMs00002602

Type: Neutral
Formula: C₈H₈Cl₂O

SMILES:

Clc1c(C)c(Cl)c(O)cc1C

InChI:

InChI=1/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8228 kcal/mol

Physical Properties
Molecular Weight: 191.057 g/mol	logS: -2.81245	SlogP: 3.31584	Reactive groups: 0

Topological Properties
Globularity: 0.0473643	Sterimol/B1: 2.50035	Sterimol/B2: 2.5314	Sterimol/B3: 3.90746
Sterimol/B4: 5.74893	Sterimol/L: 9.67085

Surface and Volume Properties
Accessible surface: 348.472	Positive charged surface: 158.315	Negative charged surface: 190.157	Volume: 161.625
Hydrophobic surface: 302.642	Hydrophilic surface: 45.83

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.