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MMsINC code: MMs02178515

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])\C=C\c1ccc(cc1N)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H11NO4/c13-10-7-8(2-5-11(14)15)1-3-9(10)4-6-12(16)17/h1-7H,13H2,(H,14,15)(H,16,17)/p-2/b5-2+,6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1839 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.5771	SlogP: -1.205	Reactive groups: 0

Topological Properties
Globularity: 0.025091	Sterimol/B1: 2.12009	Sterimol/B2: 2.72293	Sterimol/B3: 3.24114
Sterimol/B4: 5.65656	Sterimol/L: 15.1161

Surface and Volume Properties
Accessible surface: 447.352	Positive charged surface: 207.389	Negative charged surface: 239.962	Volume: 210.625
Hydrophobic surface: 173.516	Hydrophilic surface: 273.836

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:

MMs02178514
MDPI-ZINC03845223