MMsINC Database Search


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

MMsINC code: MMs02674653

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O=C1N(C(OCC)=O)C(=O)NC=C1c1ccccc1

InChI:

InChI=1/C13H12N2O4/c1-2-19-13(18)15-11(16)10(8-14-12(15)17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.787 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.87589	SlogP: 1.7358	Reactive groups: 0

Topological Properties
Globularity: 0.0459699	Sterimol/B1: 3.21906	Sterimol/B2: 3.29977	Sterimol/B3: 3.33984
Sterimol/B4: 4.81045	Sterimol/L: 15.9241

Surface and Volume Properties
Accessible surface: 472.746	Positive charged surface: 285.129	Negative charged surface: 187.617	Volume: 234.875
Hydrophobic surface: 321.256	Hydrophilic surface: 151.49

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.