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CHEMBRIDGE-ZINC04845560

 MMsINC code: MMs00801987
Type: Neutral
Formula: C18H20N2O6
SMILES:   O(CC(O\N=C(/N)\c1cc(OC)c(OC)cc1)=O)c1ccccc1OC
InChI:   InChI=1/C18H20N2O6/c1-22-13-6-4-5-7-15(13)25-11-17(21)26-20-18(19)12-8-9-14(23-2)16(10-12)24-3/h4-10H,11H2,1-3H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -4.15619  SlogP: 1.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00459695  Sterimol/B1: 2.37691  Sterimol/B2: 2.37731  Sterimol/B3: 2.51638
  Sterimol/B4: 7.47839  Sterimol/L: 19.4378 
 
 Surface and Volume Properties
  Accessible surface: 666.343  Positive charged surface: 487.493  Negative charged surface: 178.85  Volume: 334.625
  Hydrophobic surface: 523.962  Hydrophilic surface: 142.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.