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PUBCHEM-ZINC05757735

 MMsINC code: MMs03372762
Type: Neutral
Formula: C19H26O8
SMILES:   O1CC12C1OC3C=C(C)C(OC(=O)C)CC3(COC(=O)C)C2(C)C(O)C1O
InChI:   InChI=1/C19H26O8/c1-9-5-13-18(7-24-10(2)20,6-12(9)26-11(3)21)17(4)15(23)14(22)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14-,15+,16+,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.409 g/mol  logS: -1.85069  SlogP: 0.0957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235431  Sterimol/B1: 2.13448  Sterimol/B2: 3.10682  Sterimol/B3: 5.29717
  Sterimol/B4: 9.50834  Sterimol/L: 13.6595 
 
 Surface and Volume Properties
  Accessible surface: 544.331  Positive charged surface: 337.577  Negative charged surface: 206.755  Volume: 341.125
  Hydrophobic surface: 357.319  Hydrophilic surface: 187.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.