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MMsINC code: MMs02322870

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])C(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C12H11NO4/c14-11(15)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5H2,(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)=21.8358 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -1.97887	SlogP: -1.17363	Reactive groups: 0

Topological Properties
Globularity: 0.0967542	Sterimol/B1: 2.53394	Sterimol/B2: 3.06924	Sterimol/B3: 3.99836
Sterimol/B4: 6.09502	Sterimol/L: 11.9339

Surface and Volume Properties
Accessible surface: 410.156	Positive charged surface: 181.271	Negative charged surface: 224.988	Volume: 203.5
Hydrophobic surface: 212.123	Hydrophilic surface: 198.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02322869
NCID-ZINC01690614