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CHEMBRIDGE-ZINC01663830

 MMsINC code: MMs00694886
Type: Neutral
Formula: C18H20N2O6
SMILES:   O(CCCCCCOc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20N2O6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -5.66752  SlogP: 4.5212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00576707  Sterimol/B1: 2.3745  Sterimol/B2: 2.37628  Sterimol/B3: 2.98031
  Sterimol/B4: 5.25032  Sterimol/L: 24.421 
 
 Surface and Volume Properties
  Accessible surface: 660.885  Positive charged surface: 343.507  Negative charged surface: 317.378  Volume: 332
  Hydrophobic surface: 481.569  Hydrophilic surface: 179.316
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.