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ENAMINE-ZINC06847420

 MMsINC code: MMs01704380
Type: Neutral
Formula: C18H14N2O5
SMILES:   O(C)c1cc(C(=O)c2cn(nc2)C(=O)c2ccc(O)cc2)c(O)cc1
InChI:   InChI=1/C18H14N2O5/c1-25-14-6-7-16(22)15(8-14)17(23)12-9-19-20(10-12)18(24)11-2-4-13(21)5-3-11/h2-10,21-22H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.319 g/mol  logS: -3.26943  SlogP: 2.2224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584281  Sterimol/B1: 2.39114  Sterimol/B2: 2.82497  Sterimol/B3: 5.62465
  Sterimol/B4: 6.30414  Sterimol/L: 17.814 
 
 Surface and Volume Properties
  Accessible surface: 581.366  Positive charged surface: 345.542  Negative charged surface: 235.825  Volume: 301.125
  Hydrophobic surface: 383.729  Hydrophilic surface: 197.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.