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CHEMBLOCK-ZINC01666961

 MMsINC code: MMs00528555
Type: Neutral
Formula: C6H12N2O4
SMILES:   O=[N+]([O-])CCCCCC[N+](=O)[O-]
InChI:   InChI=1/C6H12N2O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: -1.91904  SlogP: 1.1002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528459  Sterimol/B1: 2.53817  Sterimol/B2: 2.70914  Sterimol/B3: 2.76859
  Sterimol/B4: 3.61079  Sterimol/L: 14.1264 
 
 Surface and Volume Properties
  Accessible surface: 376.446  Positive charged surface: 198.874  Negative charged surface: 177.572  Volume: 156.875
  Hydrophobic surface: 205.667  Hydrophilic surface: 170.779
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.