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PUBCHEM-ZINC06584550

 MMsINC code: MMs03809404
Type: Neutral
Formula: C18H12F3NO2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc1c(c2)cccc1)C#CC1CC1
InChI:   InChI=1/C18H12F3NO2/c19-18(20,21)17(8-7-11-5-6-11)14-9-12-3-1-2-4-13(12)10-15(14)22-16(23)24-17/h1-4,9-11H,5-6H2,(H,22,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.293 g/mol  logS: -6.92451  SlogP: 5.30431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989796  Sterimol/B1: 2.5084  Sterimol/B2: 3.82623  Sterimol/B3: 3.87993
  Sterimol/B4: 9.06178  Sterimol/L: 14.4253 
 
 Surface and Volume Properties
  Accessible surface: 542.079  Positive charged surface: 249.403  Negative charged surface: 281.605  Volume: 282.5
  Hydrophobic surface: 330.257  Hydrophilic surface: 211.822
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.