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ACROSORGANICS-ZINC01081136

 MMsINC code: MMs00008488
Type: Neutral
Formula: C9H9NO6
SMILES:   O(C)c1cc(C(O)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=74.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.172 g/mol  logS: -2.24527  SlogP: 1.3102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336363  Sterimol/B1: 2.52934  Sterimol/B2: 2.60327  Sterimol/B3: 2.64567
  Sterimol/B4: 8.91095  Sterimol/L: 11.9724 
 
 Surface and Volume Properties
  Accessible surface: 402.862  Positive charged surface: 257.33  Negative charged surface: 145.532  Volume: 187.5
  Hydrophobic surface: 225.762  Hydrophilic surface: 177.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00008489
ACROSORGANICS-ZINC01081136