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PUBCHEM-ZINC03763615

 MMsINC code: MMs03074188
Type: Neutral
Formula: C22H24F3NO3
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C22H24F3NO3/c1-2-29-19-10-4-7-16(13-19)20(26-11-5-8-17(14-26)21(27)28)15-6-3-9-18(12-15)22(23,24)25/h3-4,6-7,9-10,12-13,17,20H,2,5,8,11,14H2,1H3,(H,27,28)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1201 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: 0.133642  Sterimol/B1: 2.51992  Sterimol/B2: 5.27809  Sterimol/B3: 5.7385
  Sterimol/B4: 8.12259  Sterimol/L: 17.5455 
 
 Surface and Volume Properties
  Accessible surface: 661.093  Positive charged surface: 382.054  Negative charged surface: 279.039  Volume: 372.5
  Hydrophobic surface: 436.058  Hydrophilic surface: 225.035
 
 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.