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PEAKDALE-ZINC01496530

 MMsINC code: MMs02610023
Type: Neutral
Formula: C15H16N2O4
SMILES:   O(c1ccccc1C(=O)CC)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C15H16N2O4/c1-4-11(18)10-7-5-6-8-12(10)21-15-16-13(19-2)9-14(17-15)20-3/h5-9H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -3.90951  SlogP: 2.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278591  Sterimol/B1: 2.09242  Sterimol/B2: 3.73825  Sterimol/B3: 5.05836
  Sterimol/B4: 8.43917  Sterimol/L: 13.4194 
 
 Surface and Volume Properties
  Accessible surface: 527.794  Positive charged surface: 385.337  Negative charged surface: 142.457  Volume: 273.375
  Hydrophobic surface: 438.798  Hydrophilic surface: 88.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.