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ENAMINE-ZINC02660386

 MMsINC code: MMs01281762
Type: Neutral
Formula: C12H11F3N2O6
SMILES:   FC(F)(F)CNC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H11F3N2O6/c13-12(14,15)7-16-10(18)5-23-11(19)6-22-9-4-2-1-3-8(9)17(20)21/h1-4H,5-7H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.222 g/mol  logS: -3.88922  SlogP: 1.6152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00933886  Sterimol/B1: 2.63706  Sterimol/B2: 2.64006  Sterimol/B3: 3.38921
  Sterimol/B4: 5.9264  Sterimol/L: 18.5505 
 
 Surface and Volume Properties
  Accessible surface: 546.015  Positive charged surface: 248.541  Negative charged surface: 297.474  Volume: 254.5
  Hydrophobic surface: 270.903  Hydrophilic surface: 275.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.