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NCID-ZINC05811099

 MMsINC code: MMs02500579
Type: Neutral
Formula: C20H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(O)c1)CCc1cc(O)c(O)cc1
InChI:   InChI=1/C20H24O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h3-8,16-27H,1-2,9H2/t16-,17+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.403 g/mol  logS: -2.20276  SlogP: -0.23276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342749  Sterimol/B1: 2.76023  Sterimol/B2: 4.12211  Sterimol/B3: 4.4727
  Sterimol/B4: 5.87556  Sterimol/L: 19.2781 
 
 Surface and Volume Properties
  Accessible surface: 669.45  Positive charged surface: 458.277  Negative charged surface: 211.172  Volume: 362.125
  Hydrophobic surface: 355.385  Hydrophilic surface: 314.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.