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PUBCHEM-ZINC06020586

 MMsINC code: MMs03495679
Type: Neutral
Formula: C27H44O2
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCCC(CO)C)C)C3(CCC\2)C)\C(CC1)=C
InChI:   InChI=1/C27H44O2/c1-19(18-28)7-5-8-21(3)25-14-15-26-22(9-6-16-27(25,26)4)11-12-23-17-24(29)13-10-20(23)2/h11-12,19,21,24-26,28-29H,2,5-10,13-18H2,1,3-4H3/b22-11-,23-12+/t19-,21+,24+,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -8.36173  SlogP: 6.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621693  Sterimol/B1: 2.72683  Sterimol/B2: 5.32099  Sterimol/B3: 5.33439
  Sterimol/B4: 6.88261  Sterimol/L: 19.7259 
 
 Surface and Volume Properties
  Accessible surface: 725.634  Positive charged surface: 538.744  Negative charged surface: 186.89  Volume: 440.75
  Hydrophobic surface: 545.269  Hydrophilic surface: 180.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.