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CHEMBRIDGE-ZINC02983888

 MMsINC code: MMs00745294
Type: Neutral
Formula: C17H19NO5
SMILES:   O(CCCOc1ccc(OCC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H19NO5/c1-2-21-14-8-10-15(11-9-14)22-12-5-13-23-17-7-4-3-6-16(17)18(19)20/h3-4,6-11H,2,5,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=90.8386 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: 0.00706116  Sterimol/B1: 2.3744  Sterimol/B2: 2.38288  Sterimol/B3: 3.55681
  Sterimol/B4: 6.24176  Sterimol/L: 19.6768 
 
 Surface and Volume Properties
  Accessible surface: 603.903  Positive charged surface: 360.476  Negative charged surface: 243.427  Volume: 299.625
  Hydrophobic surface: 492.212  Hydrophilic surface: 111.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.