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MAYBRIDGE-ZINC00047513

 MMsINC code: MMs02126635
Type: Neutral
Formula: C13H13NO2
SMILES:   O(CC)C(=O)/C(=C\c1ccc(cc1)C)/C#N
InChI:   InChI=1/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3/b12-8+

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Potential Energy
Epot(MMFF94)=45.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.46052  SlogP: 2.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213836  Sterimol/B1: 2.71896  Sterimol/B2: 2.92305  Sterimol/B3: 3.21818
  Sterimol/B4: 4.83836  Sterimol/L: 15.7328 
 
 Surface and Volume Properties
  Accessible surface: 466.262  Positive charged surface: 277.324  Negative charged surface: 188.939  Volume: 219.75
  Hydrophobic surface: 344.351  Hydrophilic surface: 121.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.