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MMsINC code: MMs02954078

Type: Ionized
Formula: C₂₀H₁₂N₂O₄-2

SMILES:

O=C([O-])c1ccc(cc1)/C(=C/c1c2c(n(c1)CC(=O)[O-])cccc2)/C#N

InChI:

InChI=1/C20H14N2O4/c21-10-15(13-5-7-14(8-6-13)20(25)26)9-16-11-22(12-19(23)24)18-4-2-1-3-17(16)18/h1-9,11H,12H2,(H,23,24)(H,25,26)/p-2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8623 kcal/mol

Physical Properties
Molecular Weight: 344.326 g/mol	logS: -4.68917	SlogP: 1.08528	Reactive groups: 0

Topological Properties
Globularity: 0.0592722	Sterimol/B1: 2.54439	Sterimol/B2: 3.42172	Sterimol/B3: 3.93635
Sterimol/B4: 8.54895	Sterimol/L: 17.0371

Surface and Volume Properties
Accessible surface: 583.534	Positive charged surface: 238.38	Negative charged surface: 339.312	Volume: 315.125
Hydrophobic surface: 341.724	Hydrophilic surface: 241.81

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

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Parent related molecule:

MMs02954077
PUBCHEM-ZINC02886195