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NCID-ZINC01870293

 MMsINC code: MMs02376059
Type: Ionized
Formula: C7H5NO7P-
SMILES:   P(O)(O)(=O)c1cc(C(=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6NO7P/c9-7(10)5-3-4(16(13,14)15)1-2-6(5)8(11)12/h1-3H,(H,9,10)(H2,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-18.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.091 g/mol  logS: -1.76496  SlogP: -2.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679766  Sterimol/B1: 2.75676  Sterimol/B2: 3.25521  Sterimol/B3: 3.40741
  Sterimol/B4: 6.23044  Sterimol/L: 11.2795 
 
 Surface and Volume Properties
  Accessible surface: 387.193  Positive charged surface: 124.17  Negative charged surface: 263.022  Volume: 175.75
  Hydrophobic surface: 94.9838  Hydrophilic surface: 292.2092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02376058
NCID-ZINC01870293