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PUBCHEM-ZINC06007855

 MMsINC code: MMs03486185
Type: Tautomer
Formula: C8H13NO3
SMILES:   OC(=O)C(\N=C(/CC(=O)C)\C)C
InChI:   InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h7H,4H2,1-3H3,(H,11,12)/b9-5-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=40.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.5677  SlogP: 0.8995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.262381  Sterimol/B1: 2.18507  Sterimol/B2: 3.85275  Sterimol/B3: 4.62036
  Sterimol/B4: 5.43445  Sterimol/L: 10.377 
 
 Surface and Volume Properties
  Accessible surface: 380.02  Positive charged surface: 234.21  Negative charged surface: 145.81  Volume: 167.25
  Hydrophobic surface: 237.785  Hydrophilic surface: 142.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03486184
PUBCHEM-ZINC06007855