MMsINC Database Search


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MMsINC code: MMs03022553

Type: Neutral
Formula: C₈H₈Cl₂O

SMILES:

Clc1cc(Cl)cc(CC)c1O

InChI:

InChI=1/C8H8Cl2O/c1-2-5-3-6(9)4-7(10)8(5)11/h3-4,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8776 kcal/mol

Physical Properties
Molecular Weight: 191.057 g/mol	logS: -3.1672	SlogP: 3.26137	Reactive groups: 0

Topological Properties
Globularity: 0.114001	Sterimol/B1: 2.06226	Sterimol/B2: 3.38314	Sterimol/B3: 4.53559
Sterimol/B4: 4.92425	Sterimol/L: 10.0689

Surface and Volume Properties
Accessible surface: 359.372	Positive charged surface: 151.672	Negative charged surface: 207.7	Volume: 163.625
Hydrophobic surface: 301.118	Hydrophilic surface: 58.254

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.