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ENAMINE-ZINC05693306

 MMsINC code: MMs01634213
Type: Neutral
Formula: C13H15F3N2O3
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)11-4-3-10(13(14,15)16)5-12(11)18(19)20/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=152.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.268 g/mol  logS: -4.10497  SlogP: 3.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150469  Sterimol/B1: 2.32348  Sterimol/B2: 2.74798  Sterimol/B3: 4.9176
  Sterimol/B4: 6.63563  Sterimol/L: 13.1703 
 
 Surface and Volume Properties
  Accessible surface: 472.806  Positive charged surface: 235.002  Negative charged surface: 237.804  Volume: 251.75
  Hydrophobic surface: 252.781  Hydrophilic surface: 220.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.