MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00052891

Type: Neutral
Formula: C₉H₁₀ClNO

SMILES:

ClCc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C9H10ClNO/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.896 kcal/mol

Physical Properties
Molecular Weight: 183.638 g/mol	logS: -2.33317	SlogP: 2.6502	Reactive groups: 1

Topological Properties
Globularity: 0.034259	Sterimol/B1: 2.39375	Sterimol/B2: 3.5011	Sterimol/B3: 3.56373
Sterimol/B4: 4.02328	Sterimol/L: 12.7776

Surface and Volume Properties
Accessible surface: 380.541	Positive charged surface: 202.269	Negative charged surface: 178.272	Volume: 172.75
Hydrophobic surface: 248.174	Hydrophilic surface: 132.367

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.