MMsINC Database Search


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MMsINC code: MMs00013220

Type: Neutral
Formula: C₈H₉ClO

SMILES:

ClCOCc1ccccc1

InChI:

InChI=1/C8H9ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7365 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -1.97186	SlogP: 2.6659	Reactive groups: 1

Topological Properties
Globularity: 0.0543607	Sterimol/B1: 2.69902	Sterimol/B2: 2.87043	Sterimol/B3: 3.61209
Sterimol/B4: 3.69099	Sterimol/L: 11.5218

Surface and Volume Properties
Accessible surface: 352.522	Positive charged surface: 180.903	Negative charged surface: 171.618	Volume: 151.375
Hydrophobic surface: 252.956	Hydrophilic surface: 99.566

Pharmacophoric Properties
Hydrogen bond donors: 0	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.