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NCID-ZINC05167216

 MMsINC code: MMs02445629
Type: Neutral
Formula: C22H24O8
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)C)C1(O)C)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H24O8/c1-11(23)20-19(12-6-17(25-3)21(27-5)18(7-12)26-4)13-8-15-16(29-10-28-15)9-14(13)30-22(20,2)24/h6-9,19-20,24H,10H2,1-5H3/t19-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.64365  SlogP: 2.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355096  Sterimol/B1: 2.38115  Sterimol/B2: 5.59121  Sterimol/B3: 5.66716
  Sterimol/B4: 11.9571  Sterimol/L: 14.2326 
 
 Surface and Volume Properties
  Accessible surface: 651.699  Positive charged surface: 500.394  Negative charged surface: 151.305  Volume: 376.625
  Hydrophobic surface: 497.106  Hydrophilic surface: 154.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.