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PUBCHEM-ZINC06036334

 MMsINC code: MMs03506158
Type: Neutral
Formula: C26H44O3
SMILES:   OC1CC(CC(O)C1)=C\C=C\1/C2CCC(C(CCCC(O)(C)C)C)C2(CCC/1)C
InChI:   InChI=1/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/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)=183.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.635 g/mol  logS: -7.27735  SlogP: 5.5386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925685  Sterimol/B1: 3.32036  Sterimol/B2: 4.4241  Sterimol/B3: 4.99958
  Sterimol/B4: 8.4725  Sterimol/L: 17.7261 
 
 Surface and Volume Properties
  Accessible surface: 704.793  Positive charged surface: 528.151  Negative charged surface: 176.642  Volume: 436.125
  Hydrophobic surface: 520.249  Hydrophilic surface: 184.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.