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PUBCHEM-ZINC05980640

 MMsINC code: MMs03475998
Type: Neutral
Formula: C22H24F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CC(CCC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C22H24F3NO3/c1-2-29-19-12-6-4-10-17(19)20(26-13-7-8-15(14-26)21(27)28)16-9-3-5-11-18(16)22(23,24)25/h3-6,9-12,15,20H,2,7-8,13-14H2,1H3,(H,27,28)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.379 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: 0.518609  Sterimol/B1: 2.61238  Sterimol/B2: 3.00581  Sterimol/B3: 7.87174
  Sterimol/B4: 9.40682  Sterimol/L: 12.8373 
 
 Surface and Volume Properties
  Accessible surface: 615.887  Positive charged surface: 358.407  Negative charged surface: 257.48  Volume: 364.5
  Hydrophobic surface: 431.822  Hydrophilic surface: 184.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.