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CHEMSTAR-ZINC03094898

 MMsINC code: MMs01083078
Type: Neutral
Formula: C12H10F6N2O4
SMILES:   FC(F)(F)C(NC(OCc1ccccc1[N+](=O)[O-])=O)(C(F)(F)F)C
InChI:   InChI=1/C12H10F6N2O4/c1-10(11(13,14)15,12(16,17)18)19-9(21)24-6-7-4-2-3-5-8(7)20(22)23/h2-5H,6H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.21 g/mol  logS: -4.89125  SlogP: 4.8105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520922  Sterimol/B1: 2.44669  Sterimol/B2: 3.77362  Sterimol/B3: 5.00659
  Sterimol/B4: 5.48501  Sterimol/L: 14.737 
 
 Surface and Volume Properties
  Accessible surface: 500.303  Positive charged surface: 178.268  Negative charged surface: 322.034  Volume: 252.25
  Hydrophobic surface: 215.91  Hydrophilic surface: 284.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.