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NCID-ZINC01623459

 MMsINC code: MMs02270791
Type: Neutral
Formula: C13H7F6NO3
SMILES:   FC(F)(F)C(C(F)(F)F)=C1CCc2c(cc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C13H7F6NO3/c14-12(15,16)11(13(17,18)19)8-4-2-6-1-3-7(20(22)23)5-9(6)10(8)21/h1,3,5H,2,4H2

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Potential Energy
Epot(MMFF94)=50.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.191 g/mol  logS: -5.55024  SlogP: 4.98467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553292  Sterimol/B1: 2.53594  Sterimol/B2: 3.54344  Sterimol/B3: 3.58536
  Sterimol/B4: 5.17404  Sterimol/L: 14.0395 
 
 Surface and Volume Properties
  Accessible surface: 448.696  Positive charged surface: 128.697  Negative charged surface: 319.999  Volume: 234.875
  Hydrophobic surface: 170.621  Hydrophilic surface: 278.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.