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PUBCHEM-ZINC06621046

 MMsINC code: MMs03824055
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)=62.7946 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: 0.115543  Sterimol/B1: 2.00059  Sterimol/B2: 3.75278  Sterimol/B3: 4.18731
  Sterimol/B4: 8.85058  Sterimol/L: 12.8444 
 
 Surface and Volume Properties
  Accessible surface: 513.639  Positive charged surface: 328.582  Negative charged surface: 185.057  Volume: 257.5
  Hydrophobic surface: 381.875  Hydrophilic surface: 131.764
 
 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.