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PUBCHEM-ZINC03165339

 MMsINC code: MMs03004113
Type: Neutral
Formula: C9H14F3NO
SMILES:   FC(F)(F)C(=O)N1CCCCC1CC
InChI:   InChI=1/C9H14F3NO/c1-2-7-5-3-4-6-13(7)8(14)9(10,11)12/h7H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.211 g/mol  logS: -2.02324  SlogP: 2.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152322  Sterimol/B1: 3.00999  Sterimol/B2: 3.08448  Sterimol/B3: 3.84766
  Sterimol/B4: 5.56749  Sterimol/L: 9.90399 
 
 Surface and Volume Properties
  Accessible surface: 368.874  Positive charged surface: 217.983  Negative charged surface: 150.89  Volume: 179.875
  Hydrophobic surface: 228.056  Hydrophilic surface: 140.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.