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CHEMBRIDGE-ZINC02987004

 MMsINC code: MMs00746389
Type: Neutral
Formula: C16H17NO5
SMILES:   O(CCOc1ccc(OCC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H17NO5/c1-2-20-13-7-9-14(10-8-13)21-11-12-22-16-6-4-3-5-15(16)17(18)19/h3-10H,2,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=96.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -4.4478  SlogP: 3.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348583  Sterimol/B1: 2.59257  Sterimol/B2: 3.95888  Sterimol/B3: 4.13948
  Sterimol/B4: 4.89919  Sterimol/L: 19.0093 
 
 Surface and Volume Properties
  Accessible surface: 570.405  Positive charged surface: 336.184  Negative charged surface: 234.22  Volume: 283.25
  Hydrophobic surface: 461.529  Hydrophilic surface: 108.876
 
 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.