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PUBCHEM-ZINC06444871

 MMsINC code: MMs03735890
Type: Neutral
Formula: C14H16F6N3O5P
SMILES:   P(OCC(F)(F)F)(OCC(F)(F)F)(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C14H16F6N3O5P/c15-13(16,17)9-27-29(26,28-10-14(18,19)20)22-7-5-21(6-8-22)11-1-3-12(4-2-11)23(24)25/h1-4H,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.26 g/mol  logS: -4.21105  SlogP: 3.7523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848112  Sterimol/B1: 3.18817  Sterimol/B2: 4.42294  Sterimol/B3: 5.38652
  Sterimol/B4: 7.22689  Sterimol/L: 16.8368 
 
 Surface and Volume Properties
  Accessible surface: 620.033  Positive charged surface: 241.02  Negative charged surface: 379.012  Volume: 327
  Hydrophobic surface: 275.114  Hydrophilic surface: 344.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.