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PUBCHEM-ZINC05781503

 MMsINC code: MMs03383542
Type: Neutral
Formula: C11H13NO2
SMILES:   O(CC)C(=O)\C=C/c1ccc(N)cc1
InChI:   InChI=1/C11H13NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2,12H2,1H3/b8-5-

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Potential Energy
Epot(MMFF94)=64.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.32052  SlogP: 1.8451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614851  Sterimol/B1: 2.71318  Sterimol/B2: 3.13022  Sterimol/B3: 3.29702
  Sterimol/B4: 5.74844  Sterimol/L: 12.7772 
 
 Surface and Volume Properties
  Accessible surface: 417.489  Positive charged surface: 279.927  Negative charged surface: 137.562  Volume: 193.875
  Hydrophobic surface: 310.373  Hydrophilic surface: 107.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.