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BACHEM-ZINC02384810

 MMsINC code: MMs00482876
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)N(C(C(O)=O)C)C
InChI:   InChI=1/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=31.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.03862  SlogP: 1.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173212  Sterimol/B1: 2.31611  Sterimol/B2: 3.36648  Sterimol/B3: 4.09555
  Sterimol/B4: 4.95849  Sterimol/L: 12.1837 
 
 Surface and Volume Properties
  Accessible surface: 417.707  Positive charged surface: 296.199  Negative charged surface: 121.508  Volume: 198.875
  Hydrophobic surface: 248.192  Hydrophilic surface: 169.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00482877
BACHEM-ZINC02384810