MMsINC Database Search


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

MMsINC code: MMs02258836

Type: Neutral
Formula: C₁₄H₂₀ClNO

SMILES:

Clc1ccc(cc1)CC(NC(=O)C)(CC)CC

InChI:

InChI=1/C14H20ClNO/c1-4-14(5-2,16-11(3)17)10-12-6-8-13(15)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9313 kcal/mol

Physical Properties
Molecular Weight: 253.773 g/mol	logS: -3.39209	SlogP: 3.57737	Reactive groups: 0

Topological Properties
Globularity: 0.110731	Sterimol/B1: 2.37012	Sterimol/B2: 3.30144	Sterimol/B3: 3.31443
Sterimol/B4: 7.37271	Sterimol/L: 14.6244

Surface and Volume Properties
Accessible surface: 462.162	Positive charged surface: 244.049	Negative charged surface: 218.113	Volume: 257.375
Hydrophobic surface: 396.043	Hydrophilic surface: 66.119

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.