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NCID-ZINC04578805

 MMsINC code: MMs02391704
Type: Neutral
Formula: C8H8N2O6
SMILES:   O(C)c1ccc(OC)c([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C8H8N2O6/c1-15-5-3-4-6(16-2)8(10(13)14)7(5)9(11)12/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.16 g/mol  logS: -3.0661  SlogP: 1.5202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538897  Sterimol/B1: 2.34834  Sterimol/B2: 2.86875  Sterimol/B3: 2.87447
  Sterimol/B4: 6.09792  Sterimol/L: 11.9162 
 
 Surface and Volume Properties
  Accessible surface: 399.836  Positive charged surface: 213.514  Negative charged surface: 186.322  Volume: 178
  Hydrophobic surface: 238.197  Hydrophilic surface: 161.639
 
 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.