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ENAMINE-ZINC03285037

 MMsINC code: MMs01350087
Type: Neutral
Formula: C19H16N2O5
SMILES:   O(C)c1cc(C(=O)c2cn(nc2)C(=O)c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C19H16N2O5/c1-25-14-5-3-12(4-6-14)19(24)21-11-13(10-20-21)18(23)16-9-15(26-2)7-8-17(16)22/h3-11,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -3.68176  SlogP: 2.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500992  Sterimol/B1: 2.07951  Sterimol/B2: 3.84285  Sterimol/B3: 3.98836
  Sterimol/B4: 7.91696  Sterimol/L: 17.9617 
 
 Surface and Volume Properties
  Accessible surface: 604.897  Positive charged surface: 390.195  Negative charged surface: 214.702  Volume: 320.875
  Hydrophobic surface: 449.666  Hydrophilic surface: 155.231
 
 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.