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PUBCHEM-ZINC05567045

 MMsINC code: MMs03308869
Type: Ionized
Formula: C7HCl2N2O6-
SMILES:   Clc1cc(Cl)c([N+](=O)[O-])c(C(=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C7H2Cl2N2O6/c8-2-1-3(9)6(11(16)17)4(7(12)13)5(2)10(14)15/h1H,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.999 g/mol  logS: -4.66377  SlogP: 1.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844398  Sterimol/B1: 2.57323  Sterimol/B2: 2.97076  Sterimol/B3: 2.9715
  Sterimol/B4: 6.68339  Sterimol/L: 9.97774 
 
 Surface and Volume Properties
  Accessible surface: 384.898  Positive charged surface: 46.321  Negative charged surface: 338.577  Volume: 181.5
  Hydrophobic surface: 175.191  Hydrophilic surface: 209.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03308868
PUBCHEM-ZINC05567045