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PUBCHEM-ZINC04098551

 MMsINC code: MMs03091074
Type: Neutral
Formula: C22H22O11
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c(O)c2c(OC(=CC2=O)c2cc(OC)c(O)cc2)cc1
O
InChI:   InChI=1/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.407 g/mol  logS: -2.9679  SlogP: 0.0386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608343  Sterimol/B1: 2.42096  Sterimol/B2: 3.50998  Sterimol/B3: 5.77331
  Sterimol/B4: 8.37338  Sterimol/L: 19.5823 
 
 Surface and Volume Properties
  Accessible surface: 697.568  Positive charged surface: 477.97  Negative charged surface: 219.598  Volume: 388.5
  Hydrophobic surface: 371.46  Hydrophilic surface: 326.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.