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CHEMBLOCK-ZINC04126864

 MMsINC code: MMs00542994
Type: Tautomer
Formula: C15H19F3O2
SMILES:   FC(F)(F)/C(/O)=C(\C(=O)C)/C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H19F3O2/c1-8(19)12(13(20)15(16,17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11,20H,2-7H2,1H3/b13-12+/t9-,10+,11-,14-

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Potential Energy
Epot(MMFF94)=164.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.309 g/mol  logS: -5.53995  SlogP: 4.5861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.304371  Sterimol/B1: 2.13538  Sterimol/B2: 3.87679  Sterimol/B3: 3.97517
  Sterimol/B4: 7.13752  Sterimol/L: 10.4644 
 
 Surface and Volume Properties
  Accessible surface: 429.877  Positive charged surface: 256.468  Negative charged surface: 173.409  Volume: 245.25
  Hydrophobic surface: 280.717  Hydrophilic surface: 149.16
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00542990
CHEMBLOCK-ZINC04126864