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MMsINC code: MMs00042206

Type: Ionized
Formula: C₁₂H₇NO₄-2

SMILES:

O=C([O-])c1c(c2c(nc1C)cccc2)C(=O)[O-]

InChI:

InChI=1/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(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)=65.5152 kcal/mol

Physical Properties
Molecular Weight: 229.191 g/mol	logS: -2.74651	SlogP: -0.72978	Reactive groups: 0

Topological Properties
Globularity: 0.0381145	Sterimol/B1: 2.53847	Sterimol/B2: 2.83243	Sterimol/B3: 2.95657
Sterimol/B4: 6.86173	Sterimol/L: 11.2771

Surface and Volume Properties
Accessible surface: 395.886	Positive charged surface: 157.554	Negative charged surface: 233.296	Volume: 197.375
Hydrophobic surface: 235.29	Hydrophilic surface: 160.596

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

MMs00042205
APOLLO-ZINC00053704