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NCID-ZINC05839243

 MMsINC code: MMs02505254
Type: Neutral
Formula: C21H24O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC=1COc2cc(O)c3c(OC(=CC3=O)CO)c2CC=1
InChI:   InChI=1/C21H24O11/c22-5-10-3-12(24)16-13(25)4-14-11(20(16)31-10)2-1-9(7-29-14)8-30-21-19(28)18(27)17(26)15(6-23)32-21/h1,3-4,15,17-19,21-23,25-28H,2,5-8H2/t15-,17+,18+,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.412 g/mol  logS: -2.47045  SlogP: -1.47873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430151  Sterimol/B1: 3.0961  Sterimol/B2: 4.27486  Sterimol/B3: 4.88718
  Sterimol/B4: 6.93588  Sterimol/L: 17.8137 
 
 Surface and Volume Properties
  Accessible surface: 702.198  Positive charged surface: 513.217  Negative charged surface: 188.981  Volume: 382
  Hydrophobic surface: 344.891  Hydrophilic surface: 357.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.