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NCID-ZINC05835076

 MMsINC code: MMs02504433
Type: Neutral
Formula: C26H18O8
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2cc(OC)c(O)cc2
)C1=O
InChI:   InChI=1/C26H18O8/c1-32-19-12-13(10-11-16(19)27)20(21-23(28)14-6-2-4-8-17(14)33-25(21)30)22-24(29)15-7-3-5-9-18(15)34-26(22)31/h2-12,20,27-29H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.422 g/mol  logS: -6.71116  SlogP: 4.261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199181  Sterimol/B1: 2.97847  Sterimol/B2: 5.63633  Sterimol/B3: 6.9145
  Sterimol/B4: 7.50904  Sterimol/L: 14.5919 
 
 Surface and Volume Properties
  Accessible surface: 659.563  Positive charged surface: 402.567  Negative charged surface: 256.996  Volume: 397.625
  Hydrophobic surface: 483.338  Hydrophilic surface: 176.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.