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PUBCHEM-ZINC06521085

 MMsINC code: MMs03779484
Type: Neutral
Formula: C20H15NO8
SMILES:   OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C(=O)C(=O)/C(=C(/O)\N)/C2
=O
InChI:   InChI=1/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24,28-29H,5,21H2,1H3/b19-13+/t9-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.339 g/mol  logS: -4.1352  SlogP: 0.09469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0307497  Sterimol/B1: 2.14956  Sterimol/B2: 2.8915  Sterimol/B3: 3.68235
  Sterimol/B4: 7.72524  Sterimol/L: 16.7983 
 
 Surface and Volume Properties
  Accessible surface: 554.936  Positive charged surface: 329.493  Negative charged surface: 215.851  Volume: 326
  Hydrophobic surface: 246.874  Hydrophilic surface: 308.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.