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PUBCHEM-ZINC06036748

 MMsINC code: MMs03506644
Type: Neutral
Formula: C27H44O3
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CC(O)CC(O)(C)C)C)C3(CCC\2)C)\C(CC1)=
C
InChI:   InChI=1/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9-,21-10+/t19-,22-,23+,24-,25+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.26795  SlogP: 5.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074821  Sterimol/B1: 3.45112  Sterimol/B2: 4.31485  Sterimol/B3: 4.6495
  Sterimol/B4: 7.84512  Sterimol/L: 18.61 
 
 Surface and Volume Properties
  Accessible surface: 716.558  Positive charged surface: 514.886  Negative charged surface: 201.672  Volume: 447.5
  Hydrophobic surface: 522.662  Hydrophilic surface: 193.896
 
 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.