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ANALYTICONDISCOVERY-ZINC04222861

 MMsINC code: MMs00031362
Type: Neutral
Formula: C21H19F3N2O5
SMILES:   FC(F)(F)c1cc(NC(OC2C3OCC(NC(=O)c4ccccc4)C3OC2)=O)ccc1
InChI:   InChI=1/C21H19F3N2O5/c22-21(23,24)13-7-4-8-14(9-13)25-20(28)31-16-11-30-17-15(10-29-18(16)17)26-19(27)12-5-2-1-3-6-12/h1-9,15-18H,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.386 g/mol  logS: -5.24377  SlogP: 3.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365173  Sterimol/B1: 3.29894  Sterimol/B2: 3.80151  Sterimol/B3: 4.91753
  Sterimol/B4: 4.91885  Sterimol/L: 22.6583 
 
 Surface and Volume Properties
  Accessible surface: 692.831  Positive charged surface: 379.625  Negative charged surface: 313.206  Volume: 367.25
  Hydrophobic surface: 470.962  Hydrophilic surface: 221.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.