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NCID-ZINC05822299

 MMsINC code: MMs02502247
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(C(O)C(O)C(O)C1OC(=O)C)C1c2c(C(=O)c3c1cccc3O)c(O)cc(c2)CO
InChI:   InChI=1/C22H22O10/c1-8(24)31-22-20(30)18(28)19(29)21(32-22)14-10-3-2-4-12(25)15(10)17(27)16-11(14)5-9(7-23)6-13(16)26/h2-6,14,18-23,25-26,28-30H,7H2,1H3/t14-,18-,19+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -2.51692  SlogP: -0.0965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958409  Sterimol/B1: 3.31467  Sterimol/B2: 3.58457  Sterimol/B3: 5.98064
  Sterimol/B4: 7.24785  Sterimol/L: 15.4877 
 
 Surface and Volume Properties
  Accessible surface: 645.951  Positive charged surface: 444.183  Negative charged surface: 201.768  Volume: 378.625
  Hydrophobic surface: 341.964  Hydrophilic surface: 303.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.