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PUBCHEM-ZINC03625871

MMsINC code: MMs03025806

Type: Neutral
Formula: C5H8F3NO
SMILES:   FC(F)(F)C1OC(CN1)C
InChI:   InChI=1/C5H8F3NO/c1-3-2-9-4(10-3)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.119 g/mol  logS: -0.93989  SlogP: 1.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167939  Sterimol/B1: 2.58254  Sterimol/B2: 2.66515  Sterimol/B3: 3.35338
  Sterimol/B4: 4.16581  Sterimol/L: 9.53538 
 
 Surface and Volume Properties
  Accessible surface: 304.846  Positive charged surface: 165.838  Negative charged surface: 139.008  Volume: 121.75
  Hydrophobic surface: 137.068  Hydrophilic surface: 167.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.