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NCID-ZINC05759708

 MMsINC code: MMs02495616
Type: Neutral
Formula: C24H20O9
SMILES:   O1c2cc(O)c3c(Oc4c(C3=O)c(OC)ccc4)c2OC(CO)C1c1cc(O)c(OC)cc1
InChI:   InChI=1/C24H20O9/c1-29-14-7-6-11(8-12(14)26)22-18(10-25)33-23-17(32-22)9-13(27)19-21(28)20-15(30-2)4-3-5-16(20)31-24(19)23/h3-9,18,22,25-27H,10H2,1-2H3/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.415 g/mol  logS: -5.19846  SlogP: 3.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474909  Sterimol/B1: 4.25066  Sterimol/B2: 4.45443  Sterimol/B3: 4.67893
  Sterimol/B4: 5.83754  Sterimol/L: 21.0094 
 
 Surface and Volume Properties
  Accessible surface: 698.059  Positive charged surface: 501.799  Negative charged surface: 196.26  Volume: 390.375
  Hydrophobic surface: 498.596  Hydrophilic surface: 199.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.