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PUBCHEM-ZINC05503777

 MMsINC code: MMs03290459
Type: Tautomer
Formula: C20H18O8
SMILES:   O1C2=CC(=O)C(C(=O)C)=C(O)C2(c2c1c(C(=O)C)c(O)c(C)c2OC(=O)C)C
InChI:   InChI=1/C20H18O8/c1-7-16(25)14(9(3)22)18-15(17(7)27-10(4)23)20(5)12(28-18)6-11(24)13(8(2)21)19(20)26/h6,25-26H,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.356 g/mol  logS: -4.05974  SlogP: 2.34632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164162  Sterimol/B1: 2.36895  Sterimol/B2: 4.26749  Sterimol/B3: 5.27955
  Sterimol/B4: 8.06789  Sterimol/L: 14.2466 
 
 Surface and Volume Properties
  Accessible surface: 588.73  Positive charged surface: 323.169  Negative charged surface: 265.562  Volume: 336.625
  Hydrophobic surface: 398.077  Hydrophilic surface: 190.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03290458
PUBCHEM-ZINC05503777