MMsINC Database Search


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

MMsINC code: MMs00703981

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC(NC(=O)CCc1ccccc1)C)C

InChI:

InChI=1/C13H19NO2/c1-11(10-16-2)14-13(15)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4144 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.94425	SlogP: 1.77027	Reactive groups: 0

Topological Properties
Globularity: 0.0719529	Sterimol/B1: 2.24805	Sterimol/B2: 3.30096	Sterimol/B3: 3.94287
Sterimol/B4: 5.99821	Sterimol/L: 15.7798

Surface and Volume Properties
Accessible surface: 497.621	Positive charged surface: 359.557	Negative charged surface: 138.065	Volume: 236.5
Hydrophobic surface: 435.519	Hydrophilic surface: 62.102

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.