MMsINC Database Search


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

MMsINC code: MMs03370286

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C11H14ClNO/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2966 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.86856	SlogP: 2.87084	Reactive groups: 1

Topological Properties
Globularity: 0.0354556	Sterimol/B1: 2.72214	Sterimol/B2: 2.85823	Sterimol/B3: 3.06487
Sterimol/B4: 5.56167	Sterimol/L: 14.6554

Surface and Volume Properties
Accessible surface: 434.22	Positive charged surface: 248.345	Negative charged surface: 185.875	Volume: 207.5
Hydrophobic surface: 327.231	Hydrophilic surface: 106.989

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.