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MMsINC code: MMs02813634

Type: Ionized
Formula: C₁₄H₃N₂O₈-3

SMILES:

O=C1c2cc([nH]c2-c2c(nc(cc2C(=O)[O-])C(=O)[O-])C1=O)C(=O)[O-]

InChI:

InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5275 kcal/mol

Physical Properties
Molecular Weight: 327.184 g/mol	logS: -2.87211	SlogP: -3.4538	Reactive groups: 0

Topological Properties
Globularity: 0.00474101	Sterimol/B1: 2.34579	Sterimol/B2: 2.53381	Sterimol/B3: 4.36278
Sterimol/B4: 6.29723	Sterimol/L: 14.5866

Surface and Volume Properties
Accessible surface: 463.623	Positive charged surface: 144.179	Negative charged surface: 319.443	Volume: 240.25
Hydrophobic surface: 82.9065	Hydrophilic surface: 380.7165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 6	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:

MMs02813633
PUBCHEM-ZINC01532545