MMsINC Database Search


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

MMsINC code: MMs03161229

Type: Neutral
Formula: C₁₃H₁₈ClNO

SMILES:

Clc1ccccc1CNC(=O)C(CCC)C

InChI:

InChI=1/C13H18ClNO/c1-3-6-10(2)13(16)15-9-11-7-4-5-8-12(11)14/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1881 kcal/mol

Physical Properties
Molecular Weight: 239.746 g/mol	logS: -3.70664	SlogP: 3.6588	Reactive groups: 0

Topological Properties
Globularity: 0.0556233	Sterimol/B1: 3.05609	Sterimol/B2: 3.43539	Sterimol/B3: 3.74606
Sterimol/B4: 4.32383	Sterimol/L: 15.7918

Surface and Volume Properties
Accessible surface: 483.735	Positive charged surface: 286.939	Negative charged surface: 196.796	Volume: 241.375
Hydrophobic surface: 400.029	Hydrophilic surface: 83.706

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

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.