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PUBCHEM-ZINC01350175

 MMsINC code: MMs02798469
Type: Neutral
Formula: C22H24F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H24F3NO3/c1-2-29-16-12-10-15(11-13-16)20(26-14-6-5-9-19(26)21(27)28)17-7-3-4-8-18(17)22(23,24)25/h3-4,7-8,10-13,19-20H,2,5-6,9,14H2,1H3,(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)=181.981 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: 0.168698  Sterimol/B1: 4.35507  Sterimol/B2: 4.55382  Sterimol/B3: 5.52937
  Sterimol/B4: 6.16246  Sterimol/L: 15.6714 
 
 Surface and Volume Properties
  Accessible surface: 609.965  Positive charged surface: 373.869  Negative charged surface: 236.097  Volume: 360.25
  Hydrophobic surface: 444.07  Hydrophilic surface: 165.895
 
 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.