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CHEMBRIDGE-ZINC03002978

 MMsINC code: MMs00750945
Type: Neutral
Formula: C23H19F3N2O6
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(Oc2cc(ccc2)C(=O)NCCOc2ccc(OC)cc2
)cc1
InChI:   InChI=1/C23H19F3N2O6/c1-32-17-6-8-18(9-7-17)33-12-11-27-22(29)15-3-2-4-19(13-15)34-21-10-5-16(23(24,25)26)14-20(21)28(30)31/h2-10,13-14H,11-12H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.407 g/mol  logS: -7.0556  SlogP: 5.5348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535056  Sterimol/B1: 3.58418  Sterimol/B2: 4.93347  Sterimol/B3: 5.42065
  Sterimol/B4: 5.46803  Sterimol/L: 22.4972 
 
 Surface and Volume Properties
  Accessible surface: 754.354  Positive charged surface: 380.635  Negative charged surface: 373.719  Volume: 400.75
  Hydrophobic surface: 518.052  Hydrophilic surface: 236.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.