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IBS-ZINC00533958

 MMsINC code: MMs01748785
Type: Neutral
Formula: C17H16N2O4
SMILES:   O(c1c[nH]nc1-c1ccc(O)cc1O)c1ccccc1OCC
InChI:   InChI=1/C17H16N2O4/c1-2-22-14-5-3-4-6-15(14)23-16-10-18-19-17(16)12-8-7-11(20)9-13(12)21/h3-10,20-21H,2H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -3.6525  SlogP: 3.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217911  Sterimol/B1: 2.28661  Sterimol/B2: 4.59214  Sterimol/B3: 5.051
  Sterimol/B4: 8.4245  Sterimol/L: 14.4341 
 
 Surface and Volume Properties
  Accessible surface: 560.664  Positive charged surface: 362.796  Negative charged surface: 197.868  Volume: 290.875
  Hydrophobic surface: 370.556  Hydrophilic surface: 190.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.