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BACHEM-ZINC02516824

 MMsINC code: MMs00483294
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(C)(C)C)C(=O)NC(C=O)C
InChI:   InChI=1/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=24.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.18132  SlogP: 1.0985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128778  Sterimol/B1: 2.17992  Sterimol/B2: 3.39878  Sterimol/B3: 3.48845
  Sterimol/B4: 4.75874  Sterimol/L: 11.802 
 
 Surface and Volume Properties
  Accessible surface: 389.658  Positive charged surface: 263.222  Negative charged surface: 126.435  Volume: 176.625
  Hydrophobic surface: 215.034  Hydrophilic surface: 174.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.