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PUBCHEM-ZINC02164824

 MMsINC code: MMs02878512
Type: Neutral
Formula: C18H20N2O6
SMILES:   O(CCCCCCOc1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H20N2O6/c21-19(22)15-7-5-9-17(13-15)25-11-3-1-2-4-12-26-18-10-6-8-16(14-18)20(23)24/h5-10,13-14H,1-4,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4505 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: 0.00592651  Sterimol/B1: 2.37393  Sterimol/B2: 2.37742  Sterimol/B3: 2.57291
  Sterimol/B4: 6.09844  Sterimol/L: 23.9885 
 
 Surface and Volume Properties
  Accessible surface: 660.452  Positive charged surface: 342.257  Negative charged surface: 318.195  Volume: 328.375
  Hydrophobic surface: 481.779  Hydrophilic surface: 178.673
 
 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.