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NCID-ZINC01688780

 MMsINC code: MMs02321386
Type: Neutral
Formula: C12H20F3NO
SMILES:   FC(F)(F)C(=O)C(CC1CCNCC1)CCC
InChI:   InChI=1/C12H20F3NO/c1-2-3-10(11(17)12(13,14)15)8-9-4-6-16-7-5-9/h9-10,16H,2-8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=35.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.292 g/mol  logS: -2.71643  SlogP: 3.3437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144101  Sterimol/B1: 2.69226  Sterimol/B2: 3.45738  Sterimol/B3: 4.40471
  Sterimol/B4: 5.7658  Sterimol/L: 13.2852 
 
 Surface and Volume Properties
  Accessible surface: 444.036  Positive charged surface: 292.18  Negative charged surface: 151.856  Volume: 232.75
  Hydrophobic surface: 287.98  Hydrophilic surface: 156.056
 
 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


MMs02321387
NCID-ZINC01688780