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PUBCHEM-ZINC03760543

 MMsINC code: MMs03073228
Type: Neutral
Formula: C22H24F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CCC(CC1)C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C22H24F3NO3/c1-2-29-17-7-5-6-16(14-17)20(26-12-10-15(11-13-26)21(27)28)18-8-3-4-9-19(18)22(23,24)25/h3-9,14-15,20H,2,10-13H2,1H3,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.432 g/mol  logS: -4.76307  SlogP: 5.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15096  Sterimol/B1: 3.4811  Sterimol/B2: 4.03409  Sterimol/B3: 5.60909
  Sterimol/B4: 8.54177  Sterimol/L: 17.1109 
 
 Surface and Volume Properties
  Accessible surface: 637.662  Positive charged surface: 386.3  Negative charged surface: 251.362  Volume: 368.375
  Hydrophobic surface: 441.303  Hydrophilic surface: 196.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.