MMsINC Database Search


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MMsINC code: MMs00013713

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1ccccc1CC(OC)=O

InChI:

InChI=1/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5475 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.56237	SlogP: 2.05547	Reactive groups: 1

Topological Properties
Globularity: 0.104964	Sterimol/B1: 2.30265	Sterimol/B2: 3.79773	Sterimol/B3: 4.08693
Sterimol/B4: 4.48113	Sterimol/L: 12.1446

Surface and Volume Properties
Accessible surface: 375.412	Positive charged surface: 219.39	Negative charged surface: 156.022	Volume: 168.625
Hydrophobic surface: 339.881	Hydrophilic surface: 35.531

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.