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PUBCHEM-ZINC05765238

 MMsINC code: MMs03378795
Type: Neutral
Formula: C20H18O9
SMILES:   O1C(CO)C(O)C(O)C1Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
InChI:   InChI=1/C20H18O9/c1-7-2-9-14(11(22)3-7)18(26)15-10(16(9)24)4-8(5-12(15)23)28-20-19(27)17(25)13(6-21)29-20/h2-5,13,17,19-23,25,27H,6H2,1H3/t13-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.355 g/mol  logS: -3.24999  SlogP: -0.00058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720826  Sterimol/B1: 3.02073  Sterimol/B2: 3.35387  Sterimol/B3: 5.32973
  Sterimol/B4: 5.94791  Sterimol/L: 17.8911 
 
 Surface and Volume Properties
  Accessible surface: 636.338  Positive charged surface: 421.92  Negative charged surface: 214.418  Volume: 341
  Hydrophobic surface: 338.156  Hydrophilic surface: 298.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.