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MMsINC code: MMs00760669

Type: Ionized
Formula: C₁₄H₆NO₆-3

SMILES:

O=C([O-])c1cnc(cc1-c1cc(ccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2932 kcal/mol

Physical Properties
Molecular Weight: 284.203 g/mol	logS: -3.39559	SlogP: -2.1609	Reactive groups: 0

Topological Properties
Globularity: 0.0842915	Sterimol/B1: 2.097	Sterimol/B2: 4.1316	Sterimol/B3: 4.42514
Sterimol/B4: 6.52234	Sterimol/L: 13.2051

Surface and Volume Properties
Accessible surface: 463.985	Positive charged surface: 175.22	Negative charged surface: 284.379	Volume: 236.25
Hydrophobic surface: 191.039	Hydrophilic surface: 272.946

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

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Parent related molecule:

MMs00760668
CHEMBRIDGE-ZINC04044291