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ENAMINE-ZINC05771232

 MMsINC code: MMs01637777
Type: Neutral
Formula: C16H10F3NO3
SMILES:   FC(F)(F)c1ccccc1\C=C\C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H10F3NO3/c17-16(18,19)14-7-2-1-4-11(14)8-9-15(21)12-5-3-6-13(10-12)20(22)23/h1-10H/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.254 g/mol  logS: -5.81029  SlogP: 4.8212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00504887  Sterimol/B1: 2.56438  Sterimol/B2: 2.63526  Sterimol/B3: 2.64087
  Sterimol/B4: 6.26728  Sterimol/L: 16.3705 
 
 Surface and Volume Properties
  Accessible surface: 516.9  Positive charged surface: 162.676  Negative charged surface: 354.223  Volume: 265.5
  Hydrophobic surface: 306.079  Hydrophilic surface: 210.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.