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CHEMBRIDGE-ZINC04046021

 MMsINC code: MMs00760731
Type: Neutral
Formula: C11H13F3N2O5
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC(CO)(CO)CO)cc1
InChI:   InChI=1/C11H13F3N2O5/c12-11(13,14)7-1-2-8(9(3-7)16(20)21)15-10(4-17,5-18)6-19/h1-3,15,17-19H,4-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.228 g/mol  logS: -2.4205  SlogP: 1.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173322  Sterimol/B1: 2.54074  Sterimol/B2: 4.48284  Sterimol/B3: 4.59424
  Sterimol/B4: 6.78084  Sterimol/L: 13.2388 
 
 Surface and Volume Properties
  Accessible surface: 466.454  Positive charged surface: 232.322  Negative charged surface: 234.132  Volume: 233.75
  Hydrophobic surface: 157.428  Hydrophilic surface: 309.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.