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NCID-ZINC02570147

 MMsINC code: MMs02380340
Type: Neutral
Formula: C21H20O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2O)c2cc(OC)c(OC)c(O)c2)C1=O
InChI:   InChI=1/C21H20O8/c1-25-16-4-9(3-13(22)20(16)26-2)17-10-5-14-15(29-8-28-14)6-11(10)19(23)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.06596  SlogP: 2.2017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207394  Sterimol/B1: 2.0664  Sterimol/B2: 6.051  Sterimol/B3: 6.82082
  Sterimol/B4: 7.43755  Sterimol/L: 14.3131 
 
 Surface and Volume Properties
  Accessible surface: 612.939  Positive charged surface: 465.015  Negative charged surface: 147.924  Volume: 348.5
  Hydrophobic surface: 403.085  Hydrophilic surface: 209.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.