MMsINC Database Search


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

MMsINC code: MMs00000960

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

Clc1cc(ccc1C)C(N)CC(OCC)=O

InChI:

InChI=1/C12H16ClNO2/c1-3-16-12(15)7-11(14)9-5-4-8(2)10(13)6-9/h4-6,11H,3,7,14H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0193 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.56186	SlogP: 2.69692	Reactive groups: 1

Topological Properties
Globularity: 0.0760538	Sterimol/B1: 2.86178	Sterimol/B2: 2.9971	Sterimol/B3: 4.32076
Sterimol/B4: 4.52516	Sterimol/L: 15.8693

Surface and Volume Properties
Accessible surface: 477.232	Positive charged surface: 289.195	Negative charged surface: 188.037	Volume: 234.625
Hydrophobic surface: 372.237	Hydrophilic surface: 104.995

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