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PUBCHEM-ZINC05954892

 MMsINC code: MMs03458754
Type: Neutral
Formula: C22H20O8
SMILES:   OC1(CCc2c(cc3c(C(=O)c4c(C3=O)c(O)ccc4O)c2O)C1C(OC)=O)CC
InChI:   InChI=1/C22H20O8/c1-3-22(29)7-6-9-10(17(22)21(28)30-2)8-11-14(18(9)25)20(27)16-13(24)5-4-12(23)15(16)19(11)26/h4-5,8,17,23-25,29H,3,6-7H2,1-2H3/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.394 g/mol  logS: -3.82899  SlogP: 1.92267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748834  Sterimol/B1: 2.47621  Sterimol/B2: 4.50537  Sterimol/B3: 5.57533
  Sterimol/B4: 5.75632  Sterimol/L: 16.5144 
 
 Surface and Volume Properties
  Accessible surface: 607.72  Positive charged surface: 417.386  Negative charged surface: 190.334  Volume: 357.25
  Hydrophobic surface: 363.948  Hydrophilic surface: 243.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.