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NCID-ZINC01609238

MMsINC code: MMs02260481

Type: Neutral
Formula: C20H18O10
SMILES:   O1c2c(C(=O)C(c3cc(OC)c(OC)cc3OC)=C1C(O)=O)c(O)c(OC)c(O)c2
InChI:   InChI=1/C20H18O10/c1-26-10-7-12(28-3)11(27-2)5-8(10)14-16(22)15-13(30-19(14)20(24)25)6-9(21)18(29-4)17(15)23/h5-7,21,23H,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=151.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.354 g/mol  logS: -4.03154  SlogP: 2.2032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158806  Sterimol/B1: 2.1966  Sterimol/B2: 2.38975  Sterimol/B3: 7.33962
  Sterimol/B4: 8.69865  Sterimol/L: 17.2359 
 
 Surface and Volume Properties
  Accessible surface: 645.551  Positive charged surface: 498.902  Negative charged surface: 146.648  Volume: 356
  Hydrophobic surface: 434.336  Hydrophilic surface: 211.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02260482
NCID-ZINC01609238