MMsINC Database Search


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

MMsINC code: MMs00630242

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C\1/C(=O)N(C)C(=O)NC/1=O

InChI:

InChI=1/C13H12N2O4/c1-15-12(17)10(11(16)14-13(15)18)7-8-3-5-9(19-2)6-4-8/h3-7H,1-2H3,(H,14,16,18)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1061 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.75549	SlogP: 0.7868	Reactive groups: 0

Topological Properties
Globularity: 0.0403627	Sterimol/B1: 2.47772	Sterimol/B2: 3.16923	Sterimol/B3: 3.95769
Sterimol/B4: 4.34046	Sterimol/L: 15.0423

Surface and Volume Properties
Accessible surface: 460.769	Positive charged surface: 316.321	Negative charged surface: 144.447	Volume: 232.125
Hydrophobic surface: 317.247	Hydrophilic surface: 143.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.