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PUBCHEM-ZINC05963329

 MMsINC code: MMs03463715
Type: Neutral
Formula: C20H28O2
SMILES:   O1CC2(C3C1Cc1c(ccc(O)c1C(C)C)C3(CCC2)C)C
InChI:   InChI=1/C20H28O2/c1-12(2)17-13-10-16-18-19(3,11-22-16)8-5-9-20(18,4)14(13)6-7-15(17)21/h6-7,12,16,18,21H,5,8-11H2,1-4H3/t16-,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -4.84948  SlogP: 4.53457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132972  Sterimol/B1: 2.30337  Sterimol/B2: 3.46959  Sterimol/B3: 5.1812
  Sterimol/B4: 6.0574  Sterimol/L: 13.0439 
 
 Surface and Volume Properties
  Accessible surface: 506.356  Positive charged surface: 360.608  Negative charged surface: 145.748  Volume: 310.625
  Hydrophobic surface: 393.076  Hydrophilic surface: 113.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.