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MMsINC code: MMs00437445

Type: Ionized
Formula: C₁₃H₈N₂O₆-2

SMILES:

O=C/1N(CC(=O)[O-])C(=O)N\C\1=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H10N2O6/c16-10(17)6-15-11(18)9(14-13(15)21)5-7-1-3-8(4-2-7)12(19)20/h1-5H,6H2,(H,14,21)(H,16,17)(H,19,20)/p-2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1022 kcal/mol

Physical Properties
Molecular Weight: 288.215 g/mol	logS: -2.8599	SlogP: -2.3073	Reactive groups: 0

Topological Properties
Globularity: 0.0445022	Sterimol/B1: 2.70324	Sterimol/B2: 2.80078	Sterimol/B3: 3.62181
Sterimol/B4: 5.85051	Sterimol/L: 15.2111

Surface and Volume Properties
Accessible surface: 478.944	Positive charged surface: 217.809	Negative charged surface: 261.135	Volume: 237.375
Hydrophobic surface: 199.26	Hydrophilic surface: 279.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00437444
ASINEX-ZINC05018775