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NCID-ZINC05759713

 MMsINC code: MMs02495620
Type: Neutral
Formula: C23H18O9
SMILES:   O1c2cc(O)c3c(Oc4c(C3=O)c(O)ccc4)c2OC(CO)C1c1cc(O)c(OC)cc1
InChI:   InChI=1/C23H18O9/c1-29-14-6-5-10(7-12(14)26)21-17(9-24)32-22-16(31-21)8-13(27)19-20(28)18-11(25)3-2-4-15(18)30-23(19)22/h2-8,17,21,24-27H,9H2,1H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.388 g/mol  logS: -4.78613  SlogP: 3.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616457  Sterimol/B1: 2.39721  Sterimol/B2: 5.12009  Sterimol/B3: 5.23308
  Sterimol/B4: 5.61283  Sterimol/L: 19.795 
 
 Surface and Volume Properties
  Accessible surface: 673.72  Positive charged surface: 456.561  Negative charged surface: 217.158  Volume: 371.75
  Hydrophobic surface: 434.273  Hydrophilic surface: 239.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.