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PUBCHEM-ZINC04714961

 MMsINC code: MMs03162354
Type: Tautomer
Formula: C12H11NO5
SMILES:   O=C(\C(=C(\O)/C)\C(=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H11NO5/c1-7(14)11(8(2)15)12(16)9-3-5-10(6-4-9)13(17)18/h3-6,14H,1-2H3/b11-7-

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Potential Energy
Epot(MMFF94)=86.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.222 g/mol  logS: -3.01558  SlogP: 2.1985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149967  Sterimol/B1: 2.14347  Sterimol/B2: 2.29258  Sterimol/B3: 4.64267
  Sterimol/B4: 6.6675  Sterimol/L: 13.0899 
 
 Surface and Volume Properties
  Accessible surface: 439.728  Positive charged surface: 192.897  Negative charged surface: 246.831  Volume: 219.25
  Hydrophobic surface: 271.073  Hydrophilic surface: 168.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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MMs03162353
PUBCHEM-ZINC04714961