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ANALYTICONDISCOVERY-ZINC04260413

 MMsINC code: MMs00034505
Type: Neutral
Formula: C21H20F3NO4
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(OCc3ccccc3)C2OC1
InChI:   InChI=1/C21H20F3NO4/c22-21(23,24)15-8-6-14(7-9-15)20(26)25-16-11-28-19-17(12-29-18(16)19)27-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12H2,(H,25,26)/t16-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.388 g/mol  logS: -5.08106  SlogP: 3.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426727  Sterimol/B1: 2.29066  Sterimol/B2: 3.61125  Sterimol/B3: 3.65039
  Sterimol/B4: 6.53573  Sterimol/L: 20.5606 
 
 Surface and Volume Properties
  Accessible surface: 666.37  Positive charged surface: 366.148  Negative charged surface: 300.222  Volume: 355
  Hydrophobic surface: 491.967  Hydrophilic surface: 174.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.