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NCID-ZINC04707274

 MMsINC code: MMs02395369
Type: Neutral
Formula: C13H15NO3
SMILES:   O(CC)C(=O)/C(=C\Nc1ccccc1)/C(=O)C
InChI:   InChI=1/C13H15NO3/c1-3-17-13(16)12(10(2)15)9-14-11-7-5-4-6-8-11/h4-9,14H,3H2,1-2H3/b12-9+

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Potential Energy
Epot(MMFF94)=57.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.53759  SlogP: 2.1345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222878  Sterimol/B1: 2.91708  Sterimol/B2: 3.34499  Sterimol/B3: 3.69151
  Sterimol/B4: 5.26221  Sterimol/L: 15.8097 
 
 Surface and Volume Properties
  Accessible surface: 487.619  Positive charged surface: 286.615  Negative charged surface: 201.003  Volume: 233.25
  Hydrophobic surface: 392.289  Hydrophilic surface: 95.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.