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PUBCHEM-ZINC05686669

 MMsINC code: MMs03348161
Type: Neutral
Formula: C12H11NO4
SMILES:   O1N=C(C)\C(=C/c2cc(OC)c(O)cc2)\C1=O
InChI:   InChI=1/C12H11NO4/c1-7-9(12(15)17-13-7)5-8-3-4-10(14)11(6-8)16-2/h3-6,14H,1-2H3/b9-5+

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Potential Energy
Epot(MMFF94)=122.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.9849  SlogP: 1.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971663  Sterimol/B1: 2.39708  Sterimol/B2: 3.11724  Sterimol/B3: 4.04974
  Sterimol/B4: 5.68877  Sterimol/L: 12.5096 
 
 Surface and Volume Properties
  Accessible surface: 419.936  Positive charged surface: 255.666  Negative charged surface: 164.27  Volume: 209.375
  Hydrophobic surface: 268.89  Hydrophilic surface: 151.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.