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PUBCHEM-ZINC03874715

 MMsINC code: MMs03082533
Type: Neutral
Formula: C22H22O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -3.47829  SlogP: 2.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305152  Sterimol/B1: 2.09989  Sterimol/B2: 5.74026  Sterimol/B3: 6.99907
  Sterimol/B4: 8.86987  Sterimol/L: 14.3518 
 
 Surface and Volume Properties
  Accessible surface: 629.597  Positive charged surface: 495.604  Negative charged surface: 133.993  Volume: 366.25
  Hydrophobic surface: 458.172  Hydrophilic surface: 171.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.