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APOLLO-ZINC02045666

 MMsINC code: MMs00050180
Type: Neutral
Formula: C8H15F3O
SMILES:   FC(F)(F)C(O)CCCCCC
InChI:   InChI=1/C8H15F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7,12H,2-6H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.201 g/mol  logS: -3.06085  SlogP: 3.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064588  Sterimol/B1: 2.80002  Sterimol/B2: 2.92474  Sterimol/B3: 3.17212
  Sterimol/B4: 3.32233  Sterimol/L: 13.7233 
 
 Surface and Volume Properties
  Accessible surface: 391.986  Positive charged surface: 236.409  Negative charged surface: 155.577  Volume: 169.375
  Hydrophobic surface: 228.224  Hydrophilic surface: 163.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00050181
APOLLO-ZINC02045666