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ALFAAESAR-ZINC04265910

 MMsINC code: MMs00024654
Type: Neutral
Formula: C7H12F6N+
SMILES:   FC(C(F)(F)[NH+](CC)CC)C(F)(F)F
InChI:   InChI=1/C7H11F6N/c1-3-14(4-2)7(12,13)5(8)6(9,10)11/h5H,3-4H2,1-2H3/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.168 g/mol  logS: -2.28444  SlogP: 2.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169249  Sterimol/B1: 2.46215  Sterimol/B2: 2.88073  Sterimol/B3: 3.20348
  Sterimol/B4: 5.59109  Sterimol/L: 10.963 
 
 Surface and Volume Properties
  Accessible surface: 360.147  Positive charged surface: 181.486  Negative charged surface: 178.661  Volume: 169.75
  Hydrophobic surface: 155.201  Hydrophilic surface: 204.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00024655
ALFAAESAR-ZINC04265910