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NCID-ZINC05853623

 MMsINC code: MMs02508328
Type: Neutral
Formula: C21H22O9
SMILES:   O1C(C(O)C(O)C(O)C1CO)C1c2c(C(=O)c3c1cc(O)cc3O)c(O)cc(c2)C
InChI:   InChI=1/C21H22O9/c1-7-2-9-14(21-20(29)19(28)17(26)13(6-22)30-21)10-4-8(23)5-12(25)16(10)18(27)15(9)11(24)3-7/h2-5,13-14,17,19-26,28-29H,6H2,1H3/t13-,14-,17+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.398 g/mol  logS: -2.35907  SlogP: -0.36948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111443  Sterimol/B1: 2.32397  Sterimol/B2: 4.08744  Sterimol/B3: 4.99222
  Sterimol/B4: 8.67716  Sterimol/L: 13.5982 
 
 Surface and Volume Properties
  Accessible surface: 583.258  Positive charged surface: 398.894  Negative charged surface: 184.364  Volume: 355
  Hydrophobic surface: 282.773  Hydrophilic surface: 300.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.