MMsINC Database Search


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

MMsINC code: MMs00472485

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)NC1CC1)Cc1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(17)11(8-9-4-2-1-3-5-9)15-13(18)14-10-6-7-10/h1-5,10-11H,6-8H2,(H,16,17)(H2,14,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0137 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.98192	SlogP: 1.14387	Reactive groups: 1

Topological Properties
Globularity: 0.109092	Sterimol/B1: 2.51383	Sterimol/B2: 3.16499	Sterimol/B3: 3.70235
Sterimol/B4: 9.05391	Sterimol/L: 12.9361

Surface and Volume Properties
Accessible surface: 494.772	Positive charged surface: 297.102	Negative charged surface: 197.67	Volume: 242.5
Hydrophobic surface: 316.532	Hydrophilic surface: 178.24

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00472486
AURORAFEINCHEMIE-ZINC05156988