MMsINC Database Search


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

MMsINC code: MMs00114769

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccccc1C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C14H18ClNO/c1-10-7-11(2)9-16(8-10)14(17)12-5-3-4-6-13(12)15/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7151 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.317	SlogP: 3.4581	Reactive groups: 0

Topological Properties
Globularity: 0.184476	Sterimol/B1: 2.68647	Sterimol/B2: 3.03563	Sterimol/B3: 4.77695
Sterimol/B4: 6.22642	Sterimol/L: 12.0692

Surface and Volume Properties
Accessible surface: 454.793	Positive charged surface: 277.264	Negative charged surface: 177.528	Volume: 247.75
Hydrophobic surface: 394.76	Hydrophilic surface: 60.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.