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PUBCHEM-ZINC00014901

 MMsINC code: MMs02626596
Type: Neutral
Formula: C12H11NO4
SMILES:   O=C(C(=Cc1ccccc1[N+](=O)[O-])C(=O)C)C
InChI:   InChI=1/C12H11NO4/c1-8(14)11(9(2)15)7-10-5-3-4-6-12(10)13(16)17/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=85.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -3.3415  SlogP: 2.1562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552573  Sterimol/B1: 2.47091  Sterimol/B2: 2.91853  Sterimol/B3: 3.39501
  Sterimol/B4: 6.77082  Sterimol/L: 11.8713 
 
 Surface and Volume Properties
  Accessible surface: 414.745  Positive charged surface: 183.764  Negative charged surface: 230.982  Volume: 212.375
  Hydrophobic surface: 274.696  Hydrophilic surface: 140.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.