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PUBCHEM-ZINC04098555

 MMsINC code: MMs03091075
Type: Neutral
Formula: C22H22O11
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1cc2OC(=CC(=O)c2c(O)c1OC)c1cc(O)c(O)cc
1
InChI:   InChI=1/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.407 g/mol  logS: -3.4552  SlogP: 0.6345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912741  Sterimol/B1: 2.36893  Sterimol/B2: 2.79079  Sterimol/B3: 6.3331
  Sterimol/B4: 8.76279  Sterimol/L: 17.6531 
 
 Surface and Volume Properties
  Accessible surface: 699.303  Positive charged surface: 463.215  Negative charged surface: 236.088  Volume: 390.25
  Hydrophobic surface: 367.676  Hydrophilic surface: 331.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.