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CHEMBRIDGE-ZINC02985683

 MMsINC code: MMs00746038
Type: Neutral
Formula: C17H19NO5
SMILES:   O(CCCOc1ccccc1OCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H19NO5/c1-2-21-16-10-5-6-11-17(16)23-13-7-12-22-15-9-4-3-8-14(15)18(19)20/h3-6,8-11H,2,7,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=98.3349 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: 0.0086994  Sterimol/B1: 2.16397  Sterimol/B2: 2.37797  Sterimol/B3: 2.38136
  Sterimol/B4: 8.68318  Sterimol/L: 17.5419 
 
 Surface and Volume Properties
  Accessible surface: 602.911  Positive charged surface: 362.073  Negative charged surface: 240.837  Volume: 300.375
  Hydrophobic surface: 492.812  Hydrophilic surface: 110.099
 
 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.