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PUBCHEM-ZINC04535590

 MMsINC code: MMs03131064
Type: Neutral
Formula: C16H16O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C(=Cc2cc1)C(O)=O
InChI:   InChI=1/C16H16O10/c17-5-10-11(18)12(19)13(20)16(26-10)24-7-2-1-6-3-8(14(21)22)15(23)25-9(6)4-7/h1-4,10-13,16-20H,5H2,(H,21,22)/t10-,11+,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.294 g/mol  logS: -2.18886  SlogP: -1.7477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539078  Sterimol/B1: 2.33936  Sterimol/B2: 4.53639  Sterimol/B3: 4.6533
  Sterimol/B4: 4.85702  Sterimol/L: 17.2366 
 
 Surface and Volume Properties
  Accessible surface: 565.905  Positive charged surface: 372.377  Negative charged surface: 193.529  Volume: 298.625
  Hydrophobic surface: 248.276  Hydrophilic surface: 317.629
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03131065
PUBCHEM-ZINC04535590