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NCID-ZINC05883033

 MMsINC code: MMs02509308
Type: Neutral
Formula: C20H26O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(COC(=O)C)COC(=O)\C=C\c1ccc(O)cc1
InChI:   InChI=1/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15+,17-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.417 g/mol  logS: -1.8307  SlogP: -1.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142309  Sterimol/B1: 2.53416  Sterimol/B2: 4.54865  Sterimol/B3: 5.28955
  Sterimol/B4: 8.41403  Sterimol/L: 18.0948 
 
 Surface and Volume Properties
  Accessible surface: 714.088  Positive charged surface: 478.3  Negative charged surface: 235.788  Volume: 390.875
  Hydrophobic surface: 417.969  Hydrophilic surface: 296.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.