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ACROSORGANICS-ZINC00157056

 MMsINC code: MMs00005544
Type: Neutral
Formula: C8H5NO6
SMILES:   OC(=O)c1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=52.4219 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: 0.0204091  Sterimol/B1: 2.39111  Sterimol/B2: 2.78746  Sterimol/B3: 2.8822
  Sterimol/B4: 6.22591  Sterimol/L: 10.927 
 
 Surface and Volume Properties
  Accessible surface: 362.122  Positive charged surface: 158.475  Negative charged surface: 203.647  Volume: 160.5
  Hydrophobic surface: 109.295  Hydrophilic surface: 252.827
 
 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


MMs00005545
ACROSORGANICS-ZINC00157056