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CHEMBLOCK-ZINC04625068

 MMsINC code: MMs00564783
Type: Tautomer
Formula: C15H16F6O2
SMILES:   FC(F)(F)C(=O)\C(=C(/O)\C(F)(F)F)\C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H16F6O2/c16-14(17,18)11(22)10(12(23)15(19,20)21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9,22H,1-6H2/b11-10-/t7-,8+,9-,13-

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Potential Energy
Epot(MMFF94)=129.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.279 g/mol  logS: -6.61558  SlogP: 5.5484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241779  Sterimol/B1: 2.8509  Sterimol/B2: 3.29016  Sterimol/B3: 4.85707
  Sterimol/B4: 5.85059  Sterimol/L: 11.0671 
 
 Surface and Volume Properties
  Accessible surface: 449.537  Positive charged surface: 228.873  Negative charged surface: 220.664  Volume: 256.875
  Hydrophobic surface: 234.761  Hydrophilic surface: 214.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00564782
CHEMBLOCK-ZINC04625068