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NCID-ZINC01574614

 MMsINC code: MMs02233698
Type: Neutral
Formula: C22H26O8
SMILES:   O1CC2C(COC2c2cc(OC)c(O)c(OC)c2)C1c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14+,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.442 g/mol  logS: -3.33958  SlogP: 3.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584911  Sterimol/B1: 3.46752  Sterimol/B2: 3.70441  Sterimol/B3: 3.94865
  Sterimol/B4: 9.32404  Sterimol/L: 16.173 
 
 Surface and Volume Properties
  Accessible surface: 658.211  Positive charged surface: 541.382  Negative charged surface: 116.828  Volume: 380.375
  Hydrophobic surface: 497.108  Hydrophilic surface: 161.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.