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KEYORGANICS-ZINC04106404

 MMsINC code: MMs02123424
Type: Neutral
Formula: C29H25F6NO2
SMILES:   FC(F)(F)c1cc(ccc1)C1CCN(CC1)C(=O)\C=C\c1cc(OCc2ccc(cc2)C(F)(
F)F)ccc1
InChI:   InChI=1/C29H25F6NO2/c30-28(31,32)24-10-7-21(8-11-24)19-38-26-6-1-3-20(17-26)9-12-27(37)36-15-13-22(14-16-36)23-4-2-5-25(18-23)29(33,34)35/h1-12,17-18,22H,13-16,19H2/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.512 g/mol  logS: -8.11853  SlogP: 8.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324013  Sterimol/B1: 2.42816  Sterimol/B2: 2.44502  Sterimol/B3: 6.17003
  Sterimol/B4: 6.83749  Sterimol/L: 26.8267 
 
 Surface and Volume Properties
  Accessible surface: 831.84  Positive charged surface: 382.237  Negative charged surface: 449.603  Volume: 467.375
  Hydrophobic surface: 581.89  Hydrophilic surface: 249.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.