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PUBCHEM-ZINC04822528

 MMsINC code: MMs03175204
Type: Neutral
Formula: C22H42O2
SMILES:   OC(=O)CCCCCCCCCCCCCCCCCCCC=C
InChI:   InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2H,1,3-21H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.483261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.576 g/mol  logS: -9.23209  SlogP: 7.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820192  Sterimol/B1: 2.22482  Sterimol/B2: 2.8393  Sterimol/B3: 3.12635
  Sterimol/B4: 3.33519  Sterimol/L: 31.5164 
 
 Surface and Volume Properties
  Accessible surface: 808.742  Positive charged surface: 637.708  Negative charged surface: 171.034  Volume: 402.125
  Hydrophobic surface: 657.551  Hydrophilic surface: 151.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03175205
PUBCHEM-ZINC04822528