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PUBCHEM-ZINC06021100

 MMsINC code: MMs03496330
Type: Neutral
Formula: C20H22O9
SMILES:   OC1C(Cc2c(C1=O)c(O)c1c(cc(O)cc1O)c2)C(OC)C(=O)C(O)C(O)C
InChI:   InChI=1/C20H22O9/c1-7(21)15(24)19(28)20(29-2)11-5-9-3-8-4-10(22)6-12(23)13(8)17(26)14(9)18(27)16(11)25/h3-4,6-7,11,15-16,20-26H,5H2,1-2H3/t7-,11+,15-,16+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.387 g/mol  logS: -2.9356  SlogP: -0.00173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149001  Sterimol/B1: 2.32322  Sterimol/B2: 2.35445  Sterimol/B3: 6.61678
  Sterimol/B4: 8.48018  Sterimol/L: 16.1685 
 
 Surface and Volume Properties
  Accessible surface: 614.339  Positive charged surface: 404.817  Negative charged surface: 199.563  Volume: 349.375
  Hydrophobic surface: 313.47  Hydrophilic surface: 300.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.