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PUBCHEM-ZINC04127811

 MMsINC code: MMs03093215
Type: Neutral
Formula: C8H8N2O5
SMILES:   O(CC)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C8H8N2O5/c1-2-15-7-5-3-4-6(9(11)12)8(7)10(13)14/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.161 g/mol  logS: -3.34293  SlogP: 1.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339972  Sterimol/B1: 2.85657  Sterimol/B2: 2.87345  Sterimol/B3: 4.01246
  Sterimol/B4: 5.21431  Sterimol/L: 12.5243 
 
 Surface and Volume Properties
  Accessible surface: 387.065  Positive charged surface: 172.347  Negative charged surface: 214.718  Volume: 170.5
  Hydrophobic surface: 215.63  Hydrophilic surface: 171.435
 
 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.