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PUBCHEM-ZINC00238209

 MMsINC code: MMs02643839
Type: Neutral
Formula: C17H17FN2O2
SMILES:   Fc1ccccc1\C=N\NC(=O)COc1c(cccc1C)C
InChI:   InChI=1/C17H17FN2O2/c1-12-6-5-7-13(2)17(12)22-11-16(21)20-19-10-14-8-3-4-9-15(14)18/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+

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Potential Energy
Epot(MMFF94)=97.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.333 g/mol  logS: -4.23089  SlogP: 2.97164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480879  Sterimol/B1: 2.24342  Sterimol/B2: 3.69237  Sterimol/B3: 4.16459
  Sterimol/B4: 7.25908  Sterimol/L: 18.6834 
 
 Surface and Volume Properties
  Accessible surface: 566.639  Positive charged surface: 333.044  Negative charged surface: 233.595  Volume: 291.125
  Hydrophobic surface: 485.029  Hydrophilic surface: 81.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.