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PUBCHEM-ZINC05767520

 MMsINC code: MMs03380250
Type: Neutral
Formula: C19H26O8
SMILES:   O1CC12C1OC3C=C(C)C(OC(=O)C)CC3(CO)C2(C)C(OC(=O)C)C1O
InChI:   InChI=1/C19H26O8/c1-9-5-13-18(7-20,6-12(9)25-10(2)21)17(4)15(26-11(3)22)14(23)16(27-13)19(17)8-24-19/h5,12-16,20,23H,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)=151.254 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: 0.223096  Sterimol/B1: 2.75209  Sterimol/B2: 3.19918  Sterimol/B3: 6.03441
  Sterimol/B4: 6.45011  Sterimol/L: 14.9752 
 
 Surface and Volume Properties
  Accessible surface: 567.817  Positive charged surface: 365.484  Negative charged surface: 202.333  Volume: 341.875
  Hydrophobic surface: 397.602  Hydrophilic surface: 170.215
 
 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.