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ALFAAESAR-ZINC02560821

 MMsINC code: MMs00023787
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C(NC(=O)C)CC(C)=C
InChI:   InChI=1/C8H13NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h7H,1,4H2,2-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.78831  SlogP: 0.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208032  Sterimol/B1: 2.516  Sterimol/B2: 3.3683  Sterimol/B3: 4.27564
  Sterimol/B4: 6.38419  Sterimol/L: 10.601 
 
 Surface and Volume Properties
  Accessible surface: 378.5  Positive charged surface: 222.704  Negative charged surface: 155.796  Volume: 169.75
  Hydrophobic surface: 221.45  Hydrophilic surface: 157.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00023788
ALFAAESAR-ZINC02560821