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PUBCHEM-ZINC05437922

 MMsINC code: MMs03269265
Type: Neutral
Formula: C20H18O9
SMILES:   Oc1c2c(cc(O)c1C(CCOC(=O)C)CO)C(=O)c1c(C2=O)c(O)cc(O)c1
InChI:   InChI=1/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.355 g/mol  logS: -2.76155  SlogP: 1.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879463  Sterimol/B1: 2.42472  Sterimol/B2: 3.21661  Sterimol/B3: 5.95161
  Sterimol/B4: 6.59064  Sterimol/L: 19.43 
 
 Surface and Volume Properties
  Accessible surface: 632.502  Positive charged surface: 403.595  Negative charged surface: 228.907  Volume: 339.875
  Hydrophobic surface: 315.842  Hydrophilic surface: 316.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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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Ions/Tautomers related molecules: no related molecules available.