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PUBCHEM-ZINC05158361

 MMsINC code: MMs03214622
Type: Neutral
Formula: C22H24O8
SMILES:   O1C2c3oc(CC(CC(OC(=O)C)C45OC4C(OC5=O)CC12C)C(C)=C)c(c3)C=O
InChI:   InChI=1/C22H24O8/c1-10(2)12-5-14-13(9-23)6-15(27-14)18-21(4,29-18)8-16-19-22(30-19,20(25)28-16)17(7-12)26-11(3)24/h6,9,12,16-19H,1,5,7-8H2,2-4H3/t12-,16-,17+,18+,19-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -4.94917  SlogP: 2.54087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162345  Sterimol/B1: 2.90512  Sterimol/B2: 4.96716  Sterimol/B3: 5.49978
  Sterimol/B4: 6.80067  Sterimol/L: 13.1416 
 
 Surface and Volume Properties
  Accessible surface: 589.85  Positive charged surface: 344.077  Negative charged surface: 245.773  Volume: 376.5
  Hydrophobic surface: 404.664  Hydrophilic surface: 185.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.