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OAKWOOD-ZINC04299179

 MMsINC code: MMs02552763
Type: Tautomer
Formula: C12H11F6N
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1NCCC1
InChI:   InChI=1/C12H11F6N/c13-11(14,15)8-4-7(10-2-1-3-19-10)5-9(6-8)12(16,17)18/h4-6,10,19H,1-3H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.215 g/mol  logS: -3.79086  SlogP: 4.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111723  Sterimol/B1: 3.27582  Sterimol/B2: 3.35109  Sterimol/B3: 3.37327
  Sterimol/B4: 6.33466  Sterimol/L: 11.8279 
 
 Surface and Volume Properties
  Accessible surface: 446.14  Positive charged surface: 191.428  Negative charged surface: 254.712  Volume: 217.75
  Hydrophobic surface: 214.489  Hydrophilic surface: 231.651
 
 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:


MMs02552762
OAKWOOD-ZINC04299179