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ALFAAESAR-ZINC02560821

 MMsINC code: MMs00023788
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C(NC(CC(C)=C)C(=O)[O-])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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.04876  SlogP: -0.7928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264075  Sterimol/B1: 2.39993  Sterimol/B2: 3.17195  Sterimol/B3: 4.59585
  Sterimol/B4: 6.25598  Sterimol/L: 9.98669 
 
 Surface and Volume Properties
  Accessible surface: 369.33  Positive charged surface: 206.91  Negative charged surface: 162.42  Volume: 168.875
  Hydrophobic surface: 219.464  Hydrophilic surface: 149.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00023787
ALFAAESAR-ZINC02560821