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PUBCHEM-ZINC05825920

 MMsINC code: MMs03402876
Type: Neutral
Formula: C15H15NO4
SMILES:   Oc1ccccc1\C=C/1\C(C(OC)=O)=C(N(C)C\1=O)C
InChI:   InChI=1/C15H15NO4/c1-9-13(15(19)20-3)11(14(18)16(9)2)8-10-6-4-5-7-12(10)17/h4-8,17H,1-3H3/b11-8+

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Potential Energy
Epot(MMFF94)=98.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.72381  SlogP: 1.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668907  Sterimol/B1: 2.74812  Sterimol/B2: 3.59258  Sterimol/B3: 3.69325
  Sterimol/B4: 6.69281  Sterimol/L: 12.9286 
 
 Surface and Volume Properties
  Accessible surface: 463.964  Positive charged surface: 310.43  Negative charged surface: 153.534  Volume: 255.875
  Hydrophobic surface: 354.399  Hydrophilic surface: 109.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.