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PUBCHEM-ZINC06037039

 MMsINC code: MMs03507025
Type: Neutral
Formula: C26H42O4
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(OCCC(O)(C)C)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8-,20-9+/t18-,21-,22-,23+,24+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.618 g/mol  logS: -5.68332  SlogP: 4.6935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215784  Sterimol/B1: 4.09534  Sterimol/B2: 4.77427  Sterimol/B3: 4.78915
  Sterimol/B4: 9.03426  Sterimol/L: 14.3006 
 
 Surface and Volume Properties
  Accessible surface: 703.263  Positive charged surface: 511.983  Negative charged surface: 191.28  Volume: 439.25
  Hydrophobic surface: 489.213  Hydrophilic surface: 214.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.