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NCID-ZINC01555516

 MMsINC code: MMs02219207
Type: Neutral
Formula: C6H6NO5P
SMILES:   P(O)(O)(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C6H6NO5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.09 g/mol  logS: -1.53511  SlogP: -0.6724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046075  Sterimol/B1: 2.54185  Sterimol/B2: 2.62423  Sterimol/B3: 3.45778
  Sterimol/B4: 6.25999  Sterimol/L: 10.891 
 
 Surface and Volume Properties
  Accessible surface: 356.547  Positive charged surface: 131.701  Negative charged surface: 224.846  Volume: 150.125
  Hydrophobic surface: 137.722  Hydrophilic surface: 218.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.