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CHEMBRIDGE-ZINC02937193

 MMsINC code: MMs00742592
Type: Tautomer
Formula: C10H6F3NO4
SMILES:   FC(F)(F)/C(/O)=C\C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-5,16H/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.155 g/mol  logS: -3.74291  SlogP: 3.2016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119918  Sterimol/B1: 2.41531  Sterimol/B2: 2.47402  Sterimol/B3: 2.78442
  Sterimol/B4: 5.01309  Sterimol/L: 13.8396 
 
 Surface and Volume Properties
  Accessible surface: 408.12  Positive charged surface: 123.362  Negative charged surface: 284.758  Volume: 189.25
  Hydrophobic surface: 173.393  Hydrophilic surface: 234.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00742588
CHEMBRIDGE-ZINC02937193