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NCID-ZINC01700674

 MMsINC code: MMs02330413
Type: Tautomer
Formula: C7H10F7N
SMILES:   FC(F)(C(F)(F)C(F)(F)F)CC(N)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/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=32.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.15 g/mol  logS: -2.50232  SlogP: 4.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101176  Sterimol/B1: 2.77518  Sterimol/B2: 3.23588  Sterimol/B3: 3.53864
  Sterimol/B4: 3.55996  Sterimol/L: 12.4934 
 
 Surface and Volume Properties
  Accessible surface: 372.603  Positive charged surface: 154.136  Negative charged surface: 218.467  Volume: 166.75
  Hydrophobic surface: 123.379  Hydrophilic surface: 249.224
 
 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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Parent related molecule:


MMs02330412
NCID-ZINC01700674