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PUBCHEM-ZINC06030242

 MMsINC code: MMs03502702
Type: Neutral
Formula: C26H42O4
SMILES:   OC1CC(O)CC2=CC=C3C4CCC(C(OCCC(O)(C)C)C)C4(CCC3C12C)C
InChI:   InChI=1/C26H42O4/c1-16(30-13-12-24(2,3)29)20-8-9-21-19-7-6-17-14-18(27)15-23(28)26(17,5)22(19)10-11-25(20,21)4/h6-7,16,18,20-23,27-29H,8-15H2,1-5H3/t16-,18+,20+,21-,22-,23+,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.618 g/mol  logS: -4.2188  SlogP: 4.3833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642106  Sterimol/B1: 2.08468  Sterimol/B2: 3.83591  Sterimol/B3: 4.21931
  Sterimol/B4: 6.67191  Sterimol/L: 20.7499 
 
 Surface and Volume Properties
  Accessible surface: 685.799  Positive charged surface: 503.595  Negative charged surface: 182.204  Volume: 432.625
  Hydrophobic surface: 481.168  Hydrophilic surface: 204.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.