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ENAMINE-ZINC03153890

 MMsINC code: MMs01291471
Type: Neutral
Formula: C16H9FINO2
SMILES:   Ic1ccccc1\C=C/1\N=C(OC\1=O)c1cc(F)ccc1
InChI:   InChI=1/C16H9FINO2/c17-12-6-3-5-11(8-12)15-19-14(16(20)21-15)9-10-4-1-2-7-13(10)18/h1-9H/b14-9+

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Potential Energy
Epot(MMFF94)=81.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.155 g/mol  logS: -6.34351  SlogP: 3.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207428  Sterimol/B1: 2.16155  Sterimol/B2: 2.46366  Sterimol/B3: 4.29481
  Sterimol/B4: 6.78153  Sterimol/L: 16.3003 
 
 Surface and Volume Properties
  Accessible surface: 517.132  Positive charged surface: 215.646  Negative charged surface: 301.485  Volume: 274.875
  Hydrophobic surface: 452.643  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.