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PUBCHEM-ZINC03053335

 MMsINC code: MMs02986867
Type: Neutral
Formula: C20H18O9
SMILES:   O1c2c(cc3OCOc3c2)C(C2C1(O)COC2=O)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C20H18O9/c1-24-14-3-9(4-15(25-2)18(14)21)16-10-5-12-13(28-8-27-12)6-11(10)29-20(23)7-26-19(22)17(16)20/h3-6,16-17,21,23H,7-8H2,1-2H3/t16-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.355 g/mol  logS: -3.12241  SlogP: 1.524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.433783  Sterimol/B1: 2.52899  Sterimol/B2: 4.17413  Sterimol/B3: 7.03793
  Sterimol/B4: 8.1022  Sterimol/L: 13.9247 
 
 Surface and Volume Properties
  Accessible surface: 589.032  Positive charged surface: 436.004  Negative charged surface: 153.028  Volume: 338.875
  Hydrophobic surface: 378.291  Hydrophilic surface: 210.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.