MMsINC Database Search


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

MMsINC code: MMs00117741

Type: Neutral
Formula: C₁₆H₂₂ClNO₂

SMILES:

Clc1c(cc(OCC(=O)NC2CCCCC2)cc1C)C

InChI:

InChI=1/C16H22ClNO2/c1-11-8-14(9-12(2)16(11)17)20-10-15(19)18-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1221 kcal/mol

Physical Properties
Molecular Weight: 295.81 g/mol	logS: -4.1342	SlogP: 3.78454	Reactive groups: 0

Topological Properties
Globularity: 0.032945	Sterimol/B1: 2.29061	Sterimol/B2: 3.06318	Sterimol/B3: 3.57201
Sterimol/B4: 6.78411	Sterimol/L: 17.7961

Surface and Volume Properties
Accessible surface: 560.476	Positive charged surface: 365.837	Negative charged surface: 194.639	Volume: 291.125
Hydrophobic surface: 508.383	Hydrophilic surface: 52.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.