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MDPI-ZINC03114392

 MMsINC code: MMs02176395
Type: Neutral
Formula: C16H16N2O7
SMILES:   O(CCOCCOc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H16N2O7/c19-17(20)13-5-1-3-7-15(13)24-11-9-23-10-12-25-16-8-4-2-6-14(16)18(21)22/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.311 g/mol  logS: -5.00308  SlogP: 2.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15324  Sterimol/B1: 2.18236  Sterimol/B2: 4.81975  Sterimol/B3: 5.57628
  Sterimol/B4: 6.46932  Sterimol/L: 16.1659 
 
 Surface and Volume Properties
  Accessible surface: 605.921  Positive charged surface: 328.493  Negative charged surface: 277.428  Volume: 302.125
  Hydrophobic surface: 455.752  Hydrophilic surface: 150.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.