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NCID-ZINC05665059

 MMsINC code: MMs02485588
Type: Neutral
Formula: C24H26O9
SMILES:   O1CCC2C(C(OC)=O)C1(c1c(cc3OCOc3c1)C2O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H26O9/c1-27-18-7-12(8-19(28-2)22(18)29-3)24-15-10-17-16(31-11-32-17)9-14(15)21(25)13(5-6-33-24)20(24)23(26)30-4/h7-10,13,20-21,25H,5-6,11H2,1-4H3/t13-,20-,21+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.463 g/mol  logS: -3.88667  SlogP: 2.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353861  Sterimol/B1: 2.10819  Sterimol/B2: 3.83708  Sterimol/B3: 8.81452
  Sterimol/B4: 9.96226  Sterimol/L: 14.3366 
 
 Surface and Volume Properties
  Accessible surface: 678.588  Positive charged surface: 561.712  Negative charged surface: 116.875  Volume: 405
  Hydrophobic surface: 543.443  Hydrophilic surface: 135.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.