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PUBCHEM-ZINC05523909

 MMsINC code: MMs03296917
Type: Neutral
Formula: C22H39NO3
SMILES:   O1CCN(CC1)C(=O)CCCCCCC\C=C\CC(=O)CCCCCC
InChI:   InChI=1/C22H39NO3/c1-2-3-4-11-14-21(24)15-12-9-7-5-6-8-10-13-16-22(25)23-17-19-26-20-18-23/h9,12H,2-8,10-11,13-20H2,1H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.558 g/mol  logS: -5.59109  SlogP: 5.0617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155507  Sterimol/B1: 2.29633  Sterimol/B2: 3.14682  Sterimol/B3: 3.61228
  Sterimol/B4: 8.71634  Sterimol/L: 26.1925 
 
 Surface and Volume Properties
  Accessible surface: 791.752  Positive charged surface: 654.918  Negative charged surface: 136.834  Volume: 408.875
  Hydrophobic surface: 678.206  Hydrophilic surface: 113.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.