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ACROSORGANICS-ZINC00149795

 MMsINC code: MMs00004528
Type: Neutral
Formula: C8H5NO6
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=38.7375 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: 0.0395508  Sterimol/B1: 2.56156  Sterimol/B2: 2.61844  Sterimol/B3: 3.11624
  Sterimol/B4: 7.26015  Sterimol/L: 11.147 
 
 Surface and Volume Properties
  Accessible surface: 354.371  Positive charged surface: 154.99  Negative charged surface: 199.381  Volume: 158.875
  Hydrophobic surface: 123.297  Hydrophilic surface: 231.074
 
 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


MMs00004529
ACROSORGANICS-ZINC00149795