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IBS-ZINC02119242

 MMsINC code: MMs01789745
Type: Neutral
Formula: C21H20O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1)c1ccccc1
InChI:   InChI=1/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.67171  SlogP: 0.4815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302313  Sterimol/B1: 3.27073  Sterimol/B2: 3.59293  Sterimol/B3: 4.68647
  Sterimol/B4: 5.58278  Sterimol/L: 19.6493 
 
 Surface and Volume Properties
  Accessible surface: 646.228  Positive charged surface: 404.845  Negative charged surface: 241.383  Volume: 353.5
  Hydrophobic surface: 440.167  Hydrophilic surface: 206.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.