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PUBCHEM-ZINC06155209

 MMsINC code: MMs03567125
Type: Neutral
Formula: C22H36O2
SMILES:   O(CC)C1CC2=CCC3C4CC(O)(CC4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C22H36O2/c1-5-24-16-8-11-22(4)15(12-16)6-7-17-18(22)9-10-20(2)14-21(3,23)13-19(17)20/h6,16-19,23H,5,7-14H2,1-4H3/t16-,17+,18+,19+,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.24323  SlogP: 5.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110252  Sterimol/B1: 3.42298  Sterimol/B2: 3.5705  Sterimol/B3: 4.7783
  Sterimol/B4: 5.75303  Sterimol/L: 16.3465 
 
 Surface and Volume Properties
  Accessible surface: 578.618  Positive charged surface: 442.455  Negative charged surface: 136.163  Volume: 357.25
  Hydrophobic surface: 452.362  Hydrophilic surface: 126.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.