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MMsINC code: MMs02022680

Type: Neutral
Formula: C₁₃H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NC(CC(C)C)C(O)=O)cc1

InChI:

InChI=1/C13H15F3N2O4/c1-7(2)5-10(12(19)20)17-9-4-3-8(13(14,15)16)6-11(9)18(21)22/h3-4,6-7,10,17H,5H2,1-2H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.271 kcal/mol

Physical Properties
Molecular Weight: 320.267 g/mol	logS: -4.58338	SlogP: 3.8363	Reactive groups: 0

Topological Properties
Globularity: 0.170514	Sterimol/B1: 2.1861	Sterimol/B2: 4.28277	Sterimol/B3: 5.55147
Sterimol/B4: 6.17409	Sterimol/L: 13.8881

Surface and Volume Properties
Accessible surface: 505.5	Positive charged surface: 217.189	Negative charged surface: 288.312	Volume: 260.75
Hydrophobic surface: 203.718	Hydrophilic surface: 301.782

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

MMs02022681
IFLAB-ZINC04158450