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PUBCHEM-ZINC06411892

 MMsINC code: MMs03715073
Type: Ionized
Formula: C7H11F7N+
SMILES:   FC(F)(C(CC)C[NH3+])C(F)(F)C(F)(F)F
InChI:   InChI=1/C7H10F7N/c1-2-4(3-15)5(8,9)6(10,11)7(12,13)14/h4H,2-3,15H2,1H3/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.158 g/mol  logS: -2.66594  SlogP: 3.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143719  Sterimol/B1: 2.53758  Sterimol/B2: 3.03889  Sterimol/B3: 3.23269
  Sterimol/B4: 6.21084  Sterimol/L: 10.4846 
 
 Surface and Volume Properties
  Accessible surface: 369.229  Positive charged surface: 181.55  Negative charged surface: 187.679  Volume: 168.375
  Hydrophobic surface: 113.704  Hydrophilic surface: 255.525
 
 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:


MMs03715072
PUBCHEM-ZINC06411892