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ACROSORGANICS-ZINC00149795

 MMsINC code: MMs00004529
Type: Ionized
Formula: C8H3NO6-2
SMILES:   O=C([O-])c1c(cccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=62.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.113 g/mol  logS: -2.63481  SlogP: -1.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813544  Sterimol/B1: 2.5703  Sterimol/B2: 2.86644  Sterimol/B3: 2.91207
  Sterimol/B4: 6.72582  Sterimol/L: 10.3395 
 
 Surface and Volume Properties
  Accessible surface: 351.273  Positive charged surface: 85.0168  Negative charged surface: 266.256  Volume: 156.625
  Hydrophobic surface: 123.726  Hydrophilic surface: 227.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00004528
ACROSORGANICS-ZINC00149795