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CHEMBRIDGE-ZINC02906315

 MMsINC code: MMs00740369
Type: Neutral
Formula: C16H17NO5
SMILES:   O(CCCOc1ccc(OC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H17NO5/c1-20-13-7-9-14(10-8-13)21-11-4-12-22-16-6-3-2-5-15(16)17(18)19/h2-3,5-10H,4,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -4.32236  SlogP: 3.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00712422  Sterimol/B1: 2.37627  Sterimol/B2: 2.3833  Sterimol/B3: 3.16699
  Sterimol/B4: 6.19484  Sterimol/L: 18.6785 
 
 Surface and Volume Properties
  Accessible surface: 567.545  Positive charged surface: 345.046  Negative charged surface: 222.498  Volume: 282.25
  Hydrophobic surface: 474.254  Hydrophilic surface: 93.291
 
 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.