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CHEMBRIDGE-ZINC04045608

 MMsINC code: MMs00760708
Type: Neutral
Formula: C11H13F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC(CO)(CO)C)cc1
InChI:   InChI=1/C11H13F3N2O4/c1-10(5-17,6-18)15-8-3-2-7(11(12,13)14)4-9(8)16(19)20/h2-4,15,17-18H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.229 g/mol  logS: -2.95025  SlogP: 2.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129474  Sterimol/B1: 2.37233  Sterimol/B2: 2.86961  Sterimol/B3: 5.79112
  Sterimol/B4: 6.44159  Sterimol/L: 13.2789 
 
 Surface and Volume Properties
  Accessible surface: 456.253  Positive charged surface: 215.487  Negative charged surface: 240.766  Volume: 227.75
  Hydrophobic surface: 171.585  Hydrophilic surface: 284.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.