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MMsINC code: MMs02249816

Type: Ionized
Formula: C₈H₂NO₆-3

SMILES:

O=C([O-])c1cc(nc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H5NO6/c10-6(11)3-1-4(7(12)13)9-5(2-3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.58 kcal/mol

Physical Properties
Molecular Weight: 208.105 g/mol	logS: -1.12213	SlogP: -3.8279	Reactive groups: 0

Topological Properties
Globularity: 1.37941e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09779	Sterimol/B3: 4.63285
Sterimol/B4: 5.24259	Sterimol/L: 10.8032

Surface and Volume Properties
Accessible surface: 353.902	Positive charged surface: 104.884	Negative charged surface: 249.018	Volume: 154.875
Hydrophobic surface: 69.5508	Hydrophilic surface: 284.3512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02249815
NCID-ZINC01595538