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PUBCHEM-ZINC03625862

 MMsINC code: MMs03025799
Type: Neutral
Formula: C5H6F5NO
SMILES:   FC(F)(C(F)(F)F)C1OCCN1
InChI:   InChI=1/C5H6F5NO/c6-4(7,5(8,9)10)3-11-1-2-12-3/h3,11H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.099 g/mol  logS: -1.31602  SlogP: 1.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153869  Sterimol/B1: 2.95249  Sterimol/B2: 3.01076  Sterimol/B3: 3.30774
  Sterimol/B4: 3.6687  Sterimol/L: 9.69451 
 
 Surface and Volume Properties
  Accessible surface: 314.215  Positive charged surface: 150.069  Negative charged surface: 164.146  Volume: 125.625
  Hydrophobic surface: 124.574  Hydrophilic surface: 189.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.