MMsINC Database Search


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

MMsINC code: MMs01706483

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)NCc1ccccc1)=O)C

InChI:

InChI=1/C14H14N2O4/c1-10-7-12(20-16-10)14(18)19-9-13(17)15-8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1097 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.81974	SlogP: 1.72262	Reactive groups: 0

Topological Properties
Globularity: 0.0331151	Sterimol/B1: 3.37717	Sterimol/B2: 3.62217	Sterimol/B3: 3.62418
Sterimol/B4: 3.70611	Sterimol/L: 19.0707

Surface and Volume Properties
Accessible surface: 544.638	Positive charged surface: 315.12	Negative charged surface: 229.518	Volume: 255
Hydrophobic surface: 413.684	Hydrophilic surface: 130.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.