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NCID-ZINC01870297

 MMsINC code: MMs02376064
Type: Neutral
Formula: C7H6NO7P
SMILES:   P(O)(O)(=O)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,9,10)(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=-6.22301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.099 g/mol  logS: -1.50451  SlogP: -0.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458539  Sterimol/B1: 2.61609  Sterimol/B2: 2.88672  Sterimol/B3: 3.4351
  Sterimol/B4: 6.22269  Sterimol/L: 11.7429 
 
 Surface and Volume Properties
  Accessible surface: 385.41  Positive charged surface: 162.119  Negative charged surface: 223.291  Volume: 177.625
  Hydrophobic surface: 99.3012  Hydrophilic surface: 286.1088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02376065
NCID-ZINC01870297