MMsINC Database Search


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

MMsINC code: MMs02368003

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)C(C(=O)NCc1ccccc1)C)CC

InChI:

InChI=1/C13H17NO3/c1-3-17-13(16)10(2)12(15)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5735 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.35008	SlogP: 1.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0521723	Sterimol/B1: 2.84519	Sterimol/B2: 3.40212	Sterimol/B3: 3.6965
Sterimol/B4: 3.99722	Sterimol/L: 16.9946

Surface and Volume Properties
Accessible surface: 497.456	Positive charged surface: 329.46	Negative charged surface: 167.997	Volume: 237.125
Hydrophobic surface: 384.863	Hydrophilic surface: 112.593

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.