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ENAMINE-ZINC03331713

 MMsINC code: MMs01377146
Type: Neutral
Formula: C13H15NO3
SMILES:   O(C(=O)C(C)=C)CC(=O)NCc1ccccc1
InChI:   InChI=1/C13H15NO3/c1-10(2)13(16)17-9-12(15)14-8-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=38.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.45236  SlogP: 1.6885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483416  Sterimol/B1: 2.14856  Sterimol/B2: 3.61522  Sterimol/B3: 3.62214
  Sterimol/B4: 4.99798  Sterimol/L: 16.9964 
 
 Surface and Volume Properties
  Accessible surface: 498.223  Positive charged surface: 297.31  Negative charged surface: 200.914  Volume: 235.375
  Hydrophobic surface: 367.66  Hydrophilic surface: 130.563
 
 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.