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NCID-ZINC01870312

 MMsINC code: MMs02376083
Type: Neutral
Formula: C7H6NO7P
SMILES:   P(O)(O)(=O)c1cc(ccc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C7H6NO7P/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h1-3H,(H,9,10)(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=-5.8738 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: 0.0449467  Sterimol/B1: 2.41522  Sterimol/B2: 3.40608  Sterimol/B3: 3.57826
  Sterimol/B4: 5.67451  Sterimol/L: 11.8178 
 
 Surface and Volume Properties
  Accessible surface: 386.906  Positive charged surface: 164.673  Negative charged surface: 222.233  Volume: 175.25
  Hydrophobic surface: 99.8007  Hydrophilic surface: 287.1053
 
 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


MMs02376084
NCID-ZINC01870312