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NCID-ZINC04523267

 MMsINC code: MMs02389749
Type: Neutral
Formula: C21H22O9
SMILES:   O1C(C(O)C(O)C(O)C1CO)C1c2c(C(=O)c3c1cccc3O)c(O)cc(c2)CO
InChI:   InChI=1/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/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)=210.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.398 g/mol  logS: -2.01812  SlogP: -0.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116186  Sterimol/B1: 2.6254  Sterimol/B2: 4.84483  Sterimol/B3: 5.67871
  Sterimol/B4: 6.83309  Sterimol/L: 13.8177 
 
 Surface and Volume Properties
  Accessible surface: 587.445  Positive charged surface: 397.28  Negative charged surface: 190.165  Volume: 355.875
  Hydrophobic surface: 264.739  Hydrophilic surface: 322.706
 
 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.