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CHEMBRIDGE-ZINC02164717

 MMsINC code: MMs00703264
Type: Neutral
Formula: C18H20N2O6
SMILES:   O(CCCCCCOc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H20N2O6/c21-19(22)15-9-3-5-11-17(15)25-13-7-1-2-8-14-26-18-12-6-4-10-16(18)20(23)24/h3-6,9-12H,1-2,7-8,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.312 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: 0.00683131  Sterimol/B1: 2.37459  Sterimol/B2: 2.37918  Sterimol/B3: 3.85497
  Sterimol/B4: 5.9384  Sterimol/L: 20.9827 
 
 Surface and Volume Properties
  Accessible surface: 651.79  Positive charged surface: 353.405  Negative charged surface: 298.386  Volume: 329.5
  Hydrophobic surface: 496.772  Hydrophilic surface: 155.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.