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MMsINC code: MMs02022681

Type: Ionized
Formula: C₁₃H₁₄F₃N₂O₄-

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)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4385 kcal/mol

Physical Properties
Molecular Weight: 319.259 g/mol	logS: -4.84383	SlogP: 2.5016	Reactive groups: 0

Topological Properties
Globularity: 0.172095	Sterimol/B1: 2.11626	Sterimol/B2: 4.59144	Sterimol/B3: 5.72762
Sterimol/B4: 6.31711	Sterimol/L: 13.8239

Surface and Volume Properties
Accessible surface: 505.081	Positive charged surface: 198.475	Negative charged surface: 306.606	Volume: 261.125
Hydrophobic surface: 217.086	Hydrophilic surface: 287.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02022680
IFLAB-ZINC04158450