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PUBCHEM-ZINC06067331

 MMsINC code: MMs03520264
Type: Neutral
Formula: C20H28O3
SMILES:   O1C2C3C(CC(O)CC3(C3C(CC(CC3)(C=C)C)=C2)C)(C)C1=O
InChI:   InChI=1/C20H28O3/c1-5-18(2)7-6-14-12(9-18)8-15-16-19(14,3)10-13(21)11-20(16,4)17(22)23-15/h5,8,13-16,21H,1,6-7,9-11H2,2-4H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -4.94063  SlogP: 3.6277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149707  Sterimol/B1: 3.17041  Sterimol/B2: 3.35567  Sterimol/B3: 4.05142
  Sterimol/B4: 5.41083  Sterimol/L: 13.4206 
 
 Surface and Volume Properties
  Accessible surface: 508.271  Positive charged surface: 345.438  Negative charged surface: 162.834  Volume: 315.75
  Hydrophobic surface: 331.649  Hydrophilic surface: 176.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.