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PUBCHEM-ZINC04164837

 MMsINC code: MMs03095378
Type: Neutral
Formula: C22H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C1=COc2c(ccc(OC)c2)C1=O
InChI:   InChI=1/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19+,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.409 g/mol  logS: -3.72209  SlogP: 0.4901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208458  Sterimol/B1: 3.13643  Sterimol/B2: 3.48718  Sterimol/B3: 4.17108
  Sterimol/B4: 6.04438  Sterimol/L: 21.3134 
 
 Surface and Volume Properties
  Accessible surface: 682.716  Positive charged surface: 459.434  Negative charged surface: 223.282  Volume: 377.875
  Hydrophobic surface: 469.068  Hydrophilic surface: 213.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.