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PUBCHEM-ZINC05513322

 MMsINC code: MMs03293197
Type: Neutral
Formula: C22H38O5
SMILES:   OC1CC(O)C(\C=C\C(O)(CCCCC)C)C1C\C=C\CCCC(OC)=O
InChI:   InChI=1/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3/b8-6+,15-13+/t17-,18-,19+,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.541 g/mol  logS: -3.77588  SlogP: 3.5214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283287  Sterimol/B1: 2.18582  Sterimol/B2: 3.41836  Sterimol/B3: 3.43702
  Sterimol/B4: 10.8088  Sterimol/L: 22.6973 
 
 Surface and Volume Properties
  Accessible surface: 761.416  Positive charged surface: 601.944  Negative charged surface: 159.472  Volume: 407.875
  Hydrophobic surface: 559.346  Hydrophilic surface: 202.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.