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MMsINC code: MMs03911300

Type: Ionized
Formula: C₁₂H₇NO₄-2

SMILES:

O=C([O-])c1ccccc1-n1cccc1C(=O)[O-]

InChI:

InChI=1/C12H9NO4/c14-11(15)8-4-1-2-5-9(8)13-7-3-6-10(13)12(16)17/h1-7H,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0884 kcal/mol

Physical Properties
Molecular Weight: 229.191 g/mol	logS: -2.15859	SlogP: -0.7957	Reactive groups: 0

Topological Properties
Globularity: 0.179708	Sterimol/B1: 3.55405	Sterimol/B2: 3.86961	Sterimol/B3: 3.99384
Sterimol/B4: 5.22161	Sterimol/L: 11.3766

Surface and Volume Properties
Accessible surface: 396.358	Positive charged surface: 159.037	Negative charged surface: 237.321	Volume: 201.125
Hydrophobic surface: 238.745	Hydrophilic surface: 157.613

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

MMs03911299
RSCI-ZINC00110974