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PUBCHEM-ZINC05759124

 MMsINC code: MMs03373146
Type: Neutral
Formula: C26H42O3
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(OCCC(C)C)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C26H42O3/c1-17(2)12-14-29-19(4)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)18(21)3/h8-9,17,19,22-25,27-28H,3,6-7,10-16H2,1-2,4-5H3/b20-8-,21-9+/t19-,22-,23+,24+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -6.58909  SlogP: 5.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176303  Sterimol/B1: 3.7764  Sterimol/B2: 4.75794  Sterimol/B3: 5.22425
  Sterimol/B4: 6.99218  Sterimol/L: 18.0266 
 
 Surface and Volume Properties
  Accessible surface: 713.174  Positive charged surface: 517.857  Negative charged surface: 195.317  Volume: 433.625
  Hydrophobic surface: 513.598  Hydrophilic surface: 199.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.