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PUBCHEM-ZINC06843787

 MMsINC code: MMs03871697
Type: Neutral
Formula: C15H15NO4
SMILES:   Oc1ccccc1\C=C/1\N=C(C)C(C(OCC)=O)C\1=O
InChI:   InChI=1/C15H15NO4/c1-3-20-15(19)13-9(2)16-11(14(13)18)8-10-6-4-5-7-12(10)17/h4-8,13,17H,3H2,1-2H3/b11-8-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.97339  SlogP: 1.956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530905  Sterimol/B1: 2.85116  Sterimol/B2: 3.17257  Sterimol/B3: 3.78651
  Sterimol/B4: 6.77151  Sterimol/L: 15.7467 
 
 Surface and Volume Properties
  Accessible surface: 521.193  Positive charged surface: 328.141  Negative charged surface: 193.051  Volume: 257.875
  Hydrophobic surface: 379.807  Hydrophilic surface: 141.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.