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NCID-ZINC01870299

 MMsINC code: MMs02376068
Type: Neutral
Formula: C7H6NO7P
SMILES:   P(O)(O)(=O)c1cccc(C(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C7H6NO7P/c9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h1-3H,(H,9,10)(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=-17.5378 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: 0.0615363  Sterimol/B1: 2.55562  Sterimol/B2: 2.60888  Sterimol/B3: 3.56634
  Sterimol/B4: 6.67759  Sterimol/L: 11.779 
 
 Surface and Volume Properties
  Accessible surface: 381.076  Positive charged surface: 162.453  Negative charged surface: 218.623  Volume: 177.125
  Hydrophobic surface: 116.416  Hydrophilic surface: 264.66
 
 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


MMs02376069
NCID-ZINC01870299