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PUBCHEM-ZINC05972930

 MMsINC code: MMs03468445
Type: Neutral
Formula: C15H13F3N2O4
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc([N+](=O)[O-])cc2)C#CCCCC
InChI:   InChI=1/C15H13F3N2O4/c1-2-3-4-5-8-14(15(16,17)18)11-9-10(20(22)23)6-7-12(11)19-13(21)24-14/h6-7,9H,2-4H2,1H3,(H,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=60.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.273 g/mol  logS: -6.45412  SlogP: 4.83951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629952  Sterimol/B1: 2.79217  Sterimol/B2: 4.20287  Sterimol/B3: 5.58417
  Sterimol/B4: 6.16884  Sterimol/L: 15.4622 
 
 Surface and Volume Properties
  Accessible surface: 544.266  Positive charged surface: 254.082  Negative charged surface: 290.184  Volume: 277.625
  Hydrophobic surface: 261.404  Hydrophilic surface: 282.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.