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ACROSORGANICS-ZINC00085314

 MMsINC code: MMs00003864
Type: Neutral
Formula: C8H5NO6
SMILES:   OC(=O)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C8H5NO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=48.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.129 g/mol  logS: -2.11391  SlogP: 0.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107825  Sterimol/B1: 2.55395  Sterimol/B2: 2.67251  Sterimol/B3: 2.6805
  Sterimol/B4: 6.09175  Sterimol/L: 11.5428 
 
 Surface and Volume Properties
  Accessible surface: 363.39  Positive charged surface: 163.147  Negative charged surface: 200.243  Volume: 159.875
  Hydrophobic surface: 109.654  Hydrophilic surface: 253.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00003865
ACROSORGANICS-ZINC00085314