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PUBCHEM-ZINC04175468

 MMsINC code: MMs03096253
Type: Neutral
Formula: C22H20O9
SMILES:   OC1(CC(O)c2c(cc3c(C(=O)c4c(C3=O)c(O)ccc4O)c2O)C1C(OC)=O)CC
InChI:   InChI=1/C22H20O9/c1-3-22(30)7-12(25)13-8(17(22)21(29)31-2)6-9-14(19(13)27)20(28)16-11(24)5-4-10(23)15(16)18(9)26/h4-6,12,17,23-25,27,30H,3,7H2,1-2H3/t12-,17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.393 g/mol  logS: -3.56498  SlogP: 1.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840176  Sterimol/B1: 2.37221  Sterimol/B2: 5.19503  Sterimol/B3: 5.70051
  Sterimol/B4: 5.70487  Sterimol/L: 16.6229 
 
 Surface and Volume Properties
  Accessible surface: 618.796  Positive charged surface: 419.728  Negative charged surface: 199.068  Volume: 362.375
  Hydrophobic surface: 352.137  Hydrophilic surface: 266.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.