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KEYORGANICS-ZINC04106753

 MMsINC code: MMs02123590
Type: Neutral
Formula: C15H16N2O5
SMILES:   O(c1ccc(cc1)C(OCC)=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C15H16N2O5/c1-4-21-14(18)10-5-7-11(8-6-10)22-15-16-12(19-2)9-13(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)=42.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -4.10441  SlogP: 2.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666221  Sterimol/B1: 2.38806  Sterimol/B2: 4.65824  Sterimol/B3: 4.78414
  Sterimol/B4: 5.1054  Sterimol/L: 18.0621 
 
 Surface and Volume Properties
  Accessible surface: 561.822  Positive charged surface: 412.625  Negative charged surface: 149.196  Volume: 280.75
  Hydrophobic surface: 444.891  Hydrophilic surface: 116.931
 
 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.