MMsINC Database Search


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

MMsINC code: MMs00616178

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(CC)C(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-4-12(13(15)14-10(2)3)16-11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2201 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.79123	SlogP: 2.3686	Reactive groups: 0

Topological Properties
Globularity: 0.0950053	Sterimol/B1: 2.55081	Sterimol/B2: 3.53313	Sterimol/B3: 4.08952
Sterimol/B4: 6.35928	Sterimol/L: 14.4545

Surface and Volume Properties
Accessible surface: 475.014	Positive charged surface: 303.529	Negative charged surface: 171.485	Volume: 233
Hydrophobic surface: 370.442	Hydrophilic surface: 104.572

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.