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ASINEX-ZINC00832217

 MMsINC code: MMs00185722
Type: Neutral
Formula: C16H9FINO2
SMILES:   Ic1ccccc1\C=C\1/N=C(OC/1=O)c1ccc(F)cc1
InChI:   InChI=1/C16H9FINO2/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)=85.7342 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: 0.00389357  Sterimol/B1: 2.18186  Sterimol/B2: 2.48086  Sterimol/B3: 3.06591
  Sterimol/B4: 7.8645  Sterimol/L: 15.0224 
 
 Surface and Volume Properties
  Accessible surface: 516.968  Positive charged surface: 200.416  Negative charged surface: 316.553  Volume: 275.625
  Hydrophobic surface: 438.547  Hydrophilic surface: 78.421
 
 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.