MMsINC Database Search


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MMsINC code: MMs00783043

Type: Ionized
Formula: C₁₃H₁₁N₂O₄-

SMILES:

o1nc(cc1C)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4/c1-8-6-11(15-19-8)12(16)14-7-9-2-4-10(5-3-9)13(17)18/h2-6H,7H2,1H3,(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6211 kcal/mol

Physical Properties
Molecular Weight: 259.241 g/mol	logS: -2.64142	SlogP: 0.54292	Reactive groups: 0

Topological Properties
Globularity: 0.0621628	Sterimol/B1: 2.33716	Sterimol/B2: 3.63152	Sterimol/B3: 3.65335
Sterimol/B4: 5.44488	Sterimol/L: 16.3513

Surface and Volume Properties
Accessible surface: 484.997	Positive charged surface: 234.997	Negative charged surface: 250	Volume: 233.875
Hydrophobic surface: 314.151	Hydrophilic surface: 170.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00783042
CHEMBRIDGE-ZINC04748881