MMsINC Database Search


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

MMsINC code: MMs01439957

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

ClC(C(=O)NCC(C)c1ccccc1)C

InChI:

InChI=1/C12H16ClNO/c1-9(8-14-12(15)10(2)13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,14,15)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6952 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -2.88674	SlogP: 2.9535	Reactive groups: 0

Topological Properties
Globularity: 0.104774	Sterimol/B1: 1.99814	Sterimol/B2: 3.38209	Sterimol/B3: 4.18265
Sterimol/B4: 5.32603	Sterimol/L: 14.6004

Surface and Volume Properties
Accessible surface: 462.913	Positive charged surface: 251.85	Negative charged surface: 211.064	Volume: 224.5
Hydrophobic surface: 321.571	Hydrophilic surface: 141.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.