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ANALYTICONDISCOVERY-ZINC04259117

 MMsINC code: MMs00033737
Type: Neutral
Formula: C20H20F3N3O6
SMILES:   FC(F)(F)c1cc(NC(OC2C3OCC(NC(=O)c4c(noc4C)C)C3OC2)=O)ccc1
InChI:   InChI=1/C20H20F3N3O6/c1-9-15(10(2)32-26-9)18(27)25-13-7-29-17-14(8-30-16(13)17)31-19(28)24-12-5-3-4-11(6-12)20(21,22)23/h3-6,13-14,16-17H,7-8H2,1-2H3,(H,24,28)(H,25,27)/t13-,14+,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.389 g/mol  logS: -4.5169  SlogP: 3.13504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231829  Sterimol/B1: 2.00655  Sterimol/B2: 2.71795  Sterimol/B3: 3.94392
  Sterimol/B4: 7.19925  Sterimol/L: 21.6895 
 
 Surface and Volume Properties
  Accessible surface: 712.251  Positive charged surface: 386.653  Negative charged surface: 325.598  Volume: 376.375
  Hydrophobic surface: 464.253  Hydrophilic surface: 247.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.