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ENAMINE-ZINC02981494

 MMsINC code: MMs01288834
Type: Neutral
Formula: C16H9F2NO2
SMILES:   Fc1ccccc1\C=C/1\N=C(OC\1=O)c1ccc(F)cc1
InChI:   InChI=1/C16H9F2NO2/c17-12-7-5-10(6-8-12)15-19-14(16(20)21-15)9-11-3-1-2-4-13(11)18/h1-9H/b14-9+

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Potential Energy
Epot(MMFF94)=78.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.249 g/mol  logS: -5.64697  SlogP: 3.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189717  Sterimol/B1: 2.14796  Sterimol/B2: 2.45079  Sterimol/B3: 3.31028
  Sterimol/B4: 5.19888  Sterimol/L: 16.5817 
 
 Surface and Volume Properties
  Accessible surface: 482.76  Positive charged surface: 234.996  Negative charged surface: 247.764  Volume: 246.875
  Hydrophobic surface: 418.271  Hydrophilic surface: 64.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.