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ENAMINE-ZINC03509491

 MMsINC code: MMs01481857
Type: Neutral
Formula: C17H17NO7
SMILES:   O(CC(OCCOc1ccc(OC)cc1)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H17NO7/c1-22-13-6-8-14(9-7-13)23-10-11-24-17(19)12-25-16-5-3-2-4-15(16)18(20)21/h2-9H,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.323 g/mol  logS: -4.52876  SlogP: 2.6044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0263763  Sterimol/B1: 2.43925  Sterimol/B2: 3.96725  Sterimol/B3: 4.51032
  Sterimol/B4: 5.36636  Sterimol/L: 20.5623 
 
 Surface and Volume Properties
  Accessible surface: 628.461  Positive charged surface: 382.034  Negative charged surface: 246.427  Volume: 309.875
  Hydrophobic surface: 496.802  Hydrophilic surface: 131.659
 
 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.