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ALFAAESAR-ZINC05239369

 MMsINC code: MMs00025735
Type: Neutral
Formula: C28H24O9
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=
O)C
InChI:   InChI=1/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23+,24-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.491 g/mol  logS: -6.70649  SlogP: 3.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150335  Sterimol/B1: 2.25425  Sterimol/B2: 2.49809  Sterimol/B3: 8.95599
  Sterimol/B4: 12.4008  Sterimol/L: 20.3716 
 
 Surface and Volume Properties
  Accessible surface: 843.321  Positive charged surface: 465.951  Negative charged surface: 377.37  Volume: 462.125
  Hydrophobic surface: 709.237  Hydrophilic surface: 134.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.