MMsINC Database Search


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

MMsINC code: MMs02709150

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NCC(C)C

InChI:

InChI=1/C13H16ClNO/c1-10(2)9-15-13(16)8-7-11-5-3-4-6-12(11)14/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5505 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.50187	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0220314	Sterimol/B1: 2.41463	Sterimol/B2: 2.84795	Sterimol/B3: 3.58619
Sterimol/B4: 6.19422	Sterimol/L: 15.858

Surface and Volume Properties
Accessible surface: 486.645	Positive charged surface: 261.207	Negative charged surface: 225.438	Volume: 238.5
Hydrophobic surface: 397.732	Hydrophilic surface: 88.913

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.