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PUBCHEM-ZINC03960620

 MMsINC code: MMs03085944
Type: Neutral
Formula: C21H22O13
SMILES:   O1C(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C(O)C1Oc1cc(O)cc(O)c1C(
=O)C
InChI:   InChI=1/C21H22O13/c1-7(22)15-10(24)4-9(23)5-13(15)33-21-19(30)18(29)17(28)14(34-21)6-32-20(31)8-2-11(25)16(27)12(26)3-8/h2-5,14,17-19,21,23-30H,6H2,1H3/t14-,17-,18+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.394 g/mol  logS: -1.67844  SlogP: -0.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115055  Sterimol/B1: 1.969  Sterimol/B2: 3.87254  Sterimol/B3: 6.63545
  Sterimol/B4: 9.94604  Sterimol/L: 15.7039 
 
 Surface and Volume Properties
  Accessible surface: 686.752  Positive charged surface: 444.402  Negative charged surface: 242.35  Volume: 397.625
  Hydrophobic surface: 299.468  Hydrophilic surface: 387.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 12  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


MMs03085945
PUBCHEM-ZINC03960620