MMsINC Database Search


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MMsINC code: MMs02121946

Type: Neutral
Formula: C₈H₉ClO₂

SMILES:

Clc1cc(ccc1OC)CO

InChI:

InChI=1/C8H9ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3196 kcal/mol

Physical Properties
Molecular Weight: 172.611 g/mol	logS: -1.94057	SlogP: 2.1073	Reactive groups: 0

Topological Properties
Globularity: 0.0397952	Sterimol/B1: 2.40247	Sterimol/B2: 2.7341	Sterimol/B3: 3.20409
Sterimol/B4: 5.60207	Sterimol/L: 11.7144

Surface and Volume Properties
Accessible surface: 360.582	Positive charged surface: 221.17	Negative charged surface: 139.412	Volume: 158.25
Hydrophobic surface: 291.437	Hydrophilic surface: 69.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.