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MMsINC code: MMs00545532

Type: Neutral
Formula: C₁₃H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCCCCC(O)=O)cc1

InChI:

InChI=1/C13H15F3N2O4/c14-13(15,16)9-5-6-10(11(8-9)18(21)22)17-7-3-1-2-4-12(19)20/h5-6,8,17H,1-4,7H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9185 kcal/mol

Physical Properties
Molecular Weight: 320.267 g/mol	logS: -3.51119	SlogP: 3.982	Reactive groups: 0

Topological Properties
Globularity: 0.016205	Sterimol/B1: 2.51752	Sterimol/B2: 2.54422	Sterimol/B3: 2.75759
Sterimol/B4: 6.75407	Sterimol/L: 18.216

Surface and Volume Properties
Accessible surface: 540.486	Positive charged surface: 258.95	Negative charged surface: 281.537	Volume: 260.625
Hydrophobic surface: 251.714	Hydrophilic surface: 288.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00545533
CHEMBLOCK-ZINC04181931