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ENAMINE-ZINC03576637

 MMsINC code: MMs01516021
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)C1CC1)C
InChI:   InChI=1/C13H14N2O3/c1-18-13(17)11-4-2-9(3-5-11)8-14-15-12(16)10-6-7-10/h2-5,8,10H,6-7H2,1H3,(H,15,16)/b14-8+

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Potential Energy
Epot(MMFF94)=76.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.46084  SlogP: 1.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013467  Sterimol/B1: 2.49537  Sterimol/B2: 2.55765  Sterimol/B3: 3.18569
  Sterimol/B4: 5.97568  Sterimol/L: 17.384 
 
 Surface and Volume Properties
  Accessible surface: 513.983  Positive charged surface: 338.565  Negative charged surface: 175.419  Volume: 240.25
  Hydrophobic surface: 350.23  Hydrophilic surface: 163.753
 
 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.