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PUBCHEM-ZINC01350177

 MMsINC code: MMs02798470
Type: Neutral
Formula: C22H24F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H24F3NO3/c1-2-29-18-12-8-16(9-13-18)20(26-14-4-3-5-19(26)21(27)28)15-6-10-17(11-7-15)22(23,24)25/h6-13,19-20H,2-5,14H2,1H3,(H,27,28)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.432 g/mol  logS: -5.20836  SlogP: 5.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157279  Sterimol/B1: 3.23921  Sterimol/B2: 5.09911  Sterimol/B3: 5.97652
  Sterimol/B4: 7.29217  Sterimol/L: 14.8722 
 
 Surface and Volume Properties
  Accessible surface: 635.119  Positive charged surface: 376.231  Negative charged surface: 258.888  Volume: 367.375
  Hydrophobic surface: 442.378  Hydrophilic surface: 192.741
 
 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.