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PUBCHEM-ZINC05855030

 MMsINC code: MMs03419127
Type: Tautomer
Formula: C20H16O9
SMILES:   OC12C(Cc3c(C1=O)c(O)c1c(cc(O)cc1O)c3)C(O)C(=O)/C(=C(\O)/C)/C
2=O
InChI:   InChI=1/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,21-25,29H,4H2,1H3/b12-6-/t10-,15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.339 g/mol  logS: -3.34533  SlogP: 0.38737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116659  Sterimol/B1: 2.83701  Sterimol/B2: 3.64105  Sterimol/B3: 5.33736
  Sterimol/B4: 5.74284  Sterimol/L: 16.1411 
 
 Surface and Volume Properties
  Accessible surface: 570.355  Positive charged surface: 331.553  Negative charged surface: 229.252  Volume: 328.375
  Hydrophobic surface: 266.235  Hydrophilic surface: 304.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03419124
PUBCHEM-ZINC05855030