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IBS-ZINC02104742

 MMsINC code: MMs01785947
Type: Neutral
Formula: C21H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(OC(CC2=O)c2ccc(O)cc2)cc(O)c1
InChI:   InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13-,16+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.397 g/mol  logS: -2.22736  SlogP: 0.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633887  Sterimol/B1: 2.4559  Sterimol/B2: 4.42788  Sterimol/B3: 5.22734
  Sterimol/B4: 5.75747  Sterimol/L: 19.6762 
 
 Surface and Volume Properties
  Accessible surface: 669.92  Positive charged surface: 451.043  Negative charged surface: 218.877  Volume: 370.375
  Hydrophobic surface: 370.166  Hydrophilic surface: 299.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.