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PUBCHEM-ZINC06412416

 MMsINC code: MMs03715597
Type: Ionized
Formula: C7H11F7N+
SMILES:   FC(F)(C(F)(F)C(F)(F)F)CC([NH3+])CC
InChI:   InChI=1/C7H10F7N/c1-2-4(15)3-5(8,9)6(10,11)7(12,13)14/h4H,2-3,15H2,1H3/p+1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=18.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.158 g/mol  logS: -2.47793  SlogP: 3.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944364  Sterimol/B1: 2.74843  Sterimol/B2: 3.19679  Sterimol/B3: 3.47894
  Sterimol/B4: 3.50334  Sterimol/L: 12.5521 
 
 Surface and Volume Properties
  Accessible surface: 373.03  Positive charged surface: 169.025  Negative charged surface: 204.006  Volume: 168.5
  Hydrophobic surface: 125.755  Hydrophilic surface: 247.275
 
 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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Parent related molecule:


MMs03715596
PUBCHEM-ZINC06412416