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ENAMINE-ZINC02474159

 MMsINC code: MMs01251319
Type: Neutral
Formula: C21H24O8
SMILES:   O1CC2(COC1c1cc(OC)c(O)cc1)COC(OC2)c1cc(OC)c(O)cc1
InChI:   InChI=1/C21H24O8/c1-24-17-7-13(3-5-15(17)22)19-26-9-21(10-27-19)11-28-20(29-12-21)14-4-6-16(23)18(8-14)25-2/h3-8,19-20,22-23H,9-12H2,1-2H3/t19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.415 g/mol  logS: -3.08379  SlogP: 3.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711865  Sterimol/B1: 2.25603  Sterimol/B2: 2.40559  Sterimol/B3: 5.86309
  Sterimol/B4: 7.61641  Sterimol/L: 19.4859 
 
 Surface and Volume Properties
  Accessible surface: 673.894  Positive charged surface: 517.465  Negative charged surface: 156.429  Volume: 368.625
  Hydrophobic surface: 542.1  Hydrophilic surface: 131.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules: no related molecules available.