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PUBCHEM-ZINC05700816

 MMsINC code: MMs03353165
Type: Neutral
Formula: C24H38O5
SMILES:   OC1CC(O)C(C\C=C\CCCC(OC)=O)C1C#CC(O)CCC1CCCCC1
InChI:   InChI=1/C24H38O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,7,18-23,25-27H,3-6,8-14,17H2,1H3/b7-2+/t19-,20+,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.563 g/mol  logS: -5.31471  SlogP: 3.35871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0890254  Sterimol/B1: 2.1943  Sterimol/B2: 3.44331  Sterimol/B3: 5.54107
  Sterimol/B4: 13.9532  Sterimol/L: 17.5217 
 
 Surface and Volume Properties
  Accessible surface: 808.552  Positive charged surface: 634.74  Negative charged surface: 173.812  Volume: 426.125
  Hydrophobic surface: 605.295  Hydrophilic surface: 203.257
 
 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.