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MMsINC code: MMs02351994

Type: Neutral
Formula: C₁₂H₉F₇N₂O₄

SMILES:

FC(F)(C(Nc1ccc(cc1)C(O)=O)C[N+](=O)[O-])C(F)(F)C(F)(F)F

InChI:

InChI=1/C12H9F7N2O4/c13-10(14,11(15,16)12(17,18)19)8(5-21(24)25)20-7-3-1-6(2-4-7)9(22)23/h1-4,8,20H,5H2,(H,22,23)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8848 kcal/mol

Physical Properties
Molecular Weight: 378.2 g/mol	logS: -4.40112	SlogP: 4.5346	Reactive groups: 1

Topological Properties
Globularity: 0.16023	Sterimol/B1: 2.7428	Sterimol/B2: 4.83793	Sterimol/B3: 5.02111
Sterimol/B4: 6.32643	Sterimol/L: 13.1245

Surface and Volume Properties
Accessible surface: 492.692	Positive charged surface: 169.54	Negative charged surface: 323.152	Volume: 255.625
Hydrophobic surface: 149.919	Hydrophilic surface: 342.773

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02351995
NCID-ZINC01728724