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MDPI-ZINC03847612

 MMsINC code: MMs02181127
Type: Neutral
Formula: C15H17F3O2
SMILES:   FC(F)(F)/C(=C/C(OC(C)(C)C)=O)/Cc1ccccc1
InChI:   InChI=1/C15H17F3O2/c1-14(2,3)20-13(19)10-12(15(16,17)18)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b12-10+

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Potential Energy
Epot(MMFF94)=83.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.293 g/mol  logS: -4.40811  SlogP: 4.47937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10346  Sterimol/B1: 1.98138  Sterimol/B2: 4.74792  Sterimol/B3: 5.03844
  Sterimol/B4: 5.09678  Sterimol/L: 13.5565 
 
 Surface and Volume Properties
  Accessible surface: 482.463  Positive charged surface: 248.984  Negative charged surface: 233.479  Volume: 261.25
  Hydrophobic surface: 332.773  Hydrophilic surface: 149.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.