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CHEMBRIDGE-ZINC02837243

 MMsINC code: MMs00723188
Type: Neutral
Formula: C11H11NO5
SMILES:   O(C)c1cc(ccc1O)\C=C(/[N+](=O)[O-])\C(=O)C
InChI:   InChI=1/C11H11NO5/c1-7(13)9(12(15)16)5-8-3-4-10(14)11(6-8)17-2/h3-6,14H,1-2H3/b9-5+

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Potential Energy
Epot(MMFF94)=93.8077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.211 g/mol  logS: -2.71766  SlogP: 1.6074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117883  Sterimol/B1: 2.27949  Sterimol/B2: 3.58423  Sterimol/B3: 4.41278
  Sterimol/B4: 5.39091  Sterimol/L: 12.6849 
 
 Surface and Volume Properties
  Accessible surface: 424.301  Positive charged surface: 232.649  Negative charged surface: 191.652  Volume: 205.5
  Hydrophobic surface: 249.519  Hydrophilic surface: 174.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00723189
CHEMBRIDGE-ZINC02837243