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ENAMINE-ZINC03280110

 MMsINC code: MMs01347463
Type: Neutral
Formula: C20H22N2O6
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(OCc2c(noc2C)C)=O)c1C
InChI:   InChI=1/C20H22N2O6/c1-11-16(13(3)27-21-11)9-25-18-7-6-15(8-19(18)24-5)20(23)26-10-17-12(2)22-28-14(17)4/h6-8H,9-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -3.94943  SlogP: 4.37368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131562  Sterimol/B1: 2.07764  Sterimol/B2: 3.07575  Sterimol/B3: 7.16999
  Sterimol/B4: 7.66469  Sterimol/L: 17.6267 
 
 Surface and Volume Properties
  Accessible surface: 690.908  Positive charged surface: 416.699  Negative charged surface: 274.209  Volume: 359.875
  Hydrophobic surface: 583.38  Hydrophilic surface: 107.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.