MMsINC Database Search


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

MMsINC code: MMs00747767

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C13H18N2O3/c1-9(16)8-14-12(17)13(18)15-10(2)11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3,(H,14,17)(H,15,18)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1062 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.15546	SlogP: 0.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0506826	Sterimol/B1: 3.17364	Sterimol/B2: 3.22004	Sterimol/B3: 3.72741
Sterimol/B4: 4.95332	Sterimol/L: 16.6961

Surface and Volume Properties
Accessible surface: 510.554	Positive charged surface: 321.104	Negative charged surface: 189.45	Volume: 248.25
Hydrophobic surface: 335.521	Hydrophilic surface: 175.033

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.