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MMsINC code: MMs00296420

Type: Ionized
Formula: C₁₃H₇NO₄-2

SMILES:

O=C([O-])c1cncc(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C13H9NO4/c15-12(16)9-6-14-7-10(13(17)18)11(9)8-4-2-1-3-5-8/h1-7H,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.779 kcal/mol

Physical Properties
Molecular Weight: 241.202 g/mol	logS: -3.01282	SlogP: -0.5244	Reactive groups: 0

Topological Properties
Globularity: 0.159906	Sterimol/B1: 3.31297	Sterimol/B2: 3.31367	Sterimol/B3: 5.28369
Sterimol/B4: 5.28432	Sterimol/L: 11.5727

Surface and Volume Properties
Accessible surface: 412.372	Positive charged surface: 197.299	Negative charged surface: 214.547	Volume: 211.875
Hydrophobic surface: 247.518	Hydrophilic surface: 164.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00296419
ASINEX-ZINC04015429