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CHEMBRIDGE-ZINC02991345

 MMsINC code: MMs00747240
Type: Neutral
Formula: C17H19NO5
SMILES:   O(CCCOc1ccc([N+](=O)[O-])cc1)c1cc(OCC)ccc1
InChI:   InChI=1/C17H19NO5/c1-2-21-16-5-3-6-17(13-16)23-12-4-11-22-15-9-7-14(8-10-15)18(19)20/h3,5-10,13H,2,4,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -4.64957  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00609245  Sterimol/B1: 2.37527  Sterimol/B2: 2.37968  Sterimol/B3: 3.36225
  Sterimol/B4: 5.27633  Sterimol/L: 22.295 
 
 Surface and Volume Properties
  Accessible surface: 612.605  Positive charged surface: 357.155  Negative charged surface: 255.45  Volume: 302.125
  Hydrophobic surface: 486.748  Hydrophilic surface: 125.857
 
 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.