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PUBCHEM-ZINC05846883

 MMsINC code: MMs03414198
Type: Neutral
Formula: C22H22F3NO3
SMILES:   FC(F)(F)C=1OC=2C(C=CC(=O)C=2CN(CCCC)C)=C(O)C=1c1ccccc1
InChI:   InChI=1/C22H22F3NO3/c1-3-4-12-26(2)13-16-17(27)11-10-15-19(28)18(14-8-6-5-7-9-14)21(22(23,24)25)29-20(15)16/h5-11,28H,3-4,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.416 g/mol  logS: -6.21085  SlogP: 5.3471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555462  Sterimol/B1: 2.37897  Sterimol/B2: 2.96775  Sterimol/B3: 4.69763
  Sterimol/B4: 7.98896  Sterimol/L: 18.6466 
 
 Surface and Volume Properties
  Accessible surface: 640.926  Positive charged surface: 377.903  Negative charged surface: 257.835  Volume: 362.375
  Hydrophobic surface: 466.854  Hydrophilic surface: 174.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03414199
PUBCHEM-ZINC05846883