MMsINC Database Search


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MMsINC code: MMs02174907

Type: Ionized
Formula: C₁₃H₁₃N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)[O-])C

InChI:

InChI=1/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-7H,1-2H3,(H,14,16)(H,15,17)(H,18,19)/p-1/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9113 kcal/mol

Physical Properties
Molecular Weight: 261.257 g/mol	logS: -2.57548	SlogP: -0.1281	Reactive groups: 0

Topological Properties
Globularity: 0.0681561	Sterimol/B1: 3.23308	Sterimol/B2: 3.51925	Sterimol/B3: 4.08041
Sterimol/B4: 4.92256	Sterimol/L: 14.8881

Surface and Volume Properties
Accessible surface: 504.749	Positive charged surface: 263.551	Negative charged surface: 241.198	Volume: 244
Hydrophobic surface: 326.088	Hydrophilic surface: 178.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02174906
MAYBRIDGE-ZINC04394947