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PUBCHEM-ZINC06655165

 MMsINC code: MMs03834913
Type: Neutral
Formula: C26H42O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(=O)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H42O2/c1-5-19(27)8-6-17(2)22-10-11-23-21-9-7-18-16-20(28)12-14-25(18,3)24(21)13-15-26(22,23)4/h7,17,20-24,28H,5-6,8-16H2,1-4H3/t17-,20+,21-,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)=187.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.62 g/mol  logS: -7.74436  SlogP: 6.3217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0846779  Sterimol/B1: 3.29155  Sterimol/B2: 3.67386  Sterimol/B3: 4.59589
  Sterimol/B4: 5.5918  Sterimol/L: 19.8326 
 
 Surface and Volume Properties
  Accessible surface: 643.263  Positive charged surface: 475.65  Negative charged surface: 167.612  Volume: 413.875
  Hydrophobic surface: 496.99  Hydrophilic surface: 146.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.