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ENAMINE-ZINC04564678

 MMsINC code: MMs01548250
Type: Neutral
Formula: C14H14N2O3
SMILES:   O(C(C#N)C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C14H14N2O3/c1-10(9-15)19-14(18)13(16-11(2)17)8-12-6-4-3-5-7-12/h3-8,10H,1-2H3,(H,16,17)/b13-8-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=84.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -3.22249  SlogP: 1.61888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451864  Sterimol/B1: 2.29854  Sterimol/B2: 3.18961  Sterimol/B3: 3.89729
  Sterimol/B4: 6.55369  Sterimol/L: 14.7208 
 
 Surface and Volume Properties
  Accessible surface: 498.666  Positive charged surface: 268.638  Negative charged surface: 230.028  Volume: 248.875
  Hydrophobic surface: 340.606  Hydrophilic surface: 158.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.