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ASINEX-ZINC00266259

 MMsINC code: MMs00103120
Type: Neutral
Formula: C13H14N2O5
SMILES:   o1nc(cc1C(=O)N)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C13H14N2O5/c1-17-9-4-7(5-10(18-2)12(9)19-3)8-6-11(13(14)16)20-15-8/h4-6H,1-3H3,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -2.98259  SlogP: 1.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024377  Sterimol/B1: 2.2376  Sterimol/B2: 2.38641  Sterimol/B3: 3.0931
  Sterimol/B4: 9.51768  Sterimol/L: 15.6128 
 
 Surface and Volume Properties
  Accessible surface: 514.523  Positive charged surface: 380.508  Negative charged surface: 134.015  Volume: 248.375
  Hydrophobic surface: 348.224  Hydrophilic surface: 166.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.