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KEYORGANICS-ZINC04105226

 MMsINC code: MMs02123032
Type: Neutral
Formula: C23H24F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)COc1cc(ccc1)\C=C\C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C23H24F3NO3/c1-16-13-27(14-17(2)30-16)22(28)11-8-18-4-3-5-21(12-18)29-15-19-6-9-20(10-7-19)23(24,25)26/h3-12,16-17H,13-15H2,1-2H3/b11-8+/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.443 g/mol  logS: -5.75157  SlogP: 5.5113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244982  Sterimol/B1: 2.5451  Sterimol/B2: 3.32199  Sterimol/B3: 4.02347
  Sterimol/B4: 7.12365  Sterimol/L: 22.6052 
 
 Surface and Volume Properties
  Accessible surface: 713.957  Positive charged surface: 392.033  Negative charged surface: 321.924  Volume: 386.5
  Hydrophobic surface: 519.002  Hydrophilic surface: 194.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.