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PUBCHEM-ZINC05554030

 MMsINC code: MMs03305435
Type: Neutral
Formula: C22H36O4
SMILES:   O=C1C=CC(\C=C\CC(O)(CCCC)C)C1CCCCCCC(OC)=O
InChI:   InChI=1/C22H36O4/c1-4-5-16-22(2,25)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)26-3/h10-11,14-15,18-19,25H,4-9,12-13,16-17H2,1-3H3/b11-10+/t18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.526 g/mol  logS: -4.71408  SlogP: 4.7588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021876  Sterimol/B1: 2.87536  Sterimol/B2: 3.03812  Sterimol/B3: 3.26233
  Sterimol/B4: 8.38657  Sterimol/L: 25.3129 
 
 Surface and Volume Properties
  Accessible surface: 743.228  Positive charged surface: 557.296  Negative charged surface: 185.932  Volume: 398.75
  Hydrophobic surface: 571.385  Hydrophilic surface: 171.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.