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PUBCHEM-ZINC05613610

 MMsINC code: MMs03324592
Type: Neutral
Formula: C8H15NO4
SMILES:   OC(=O)C(NC(C(O)=O)(C)C)(C)C
InChI:   InChI=1/C8H15NO4/c1-7(2,5(10)11)9-8(3,4)6(12)13/h9H,1-4H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=108.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.658  SlogP: 0.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395534  Sterimol/B1: 2.27275  Sterimol/B2: 4.09853  Sterimol/B3: 4.55072
  Sterimol/B4: 4.81932  Sterimol/L: 9.60222 
 
 Surface and Volume Properties
  Accessible surface: 352.88  Positive charged surface: 217.952  Negative charged surface: 134.927  Volume: 172.875
  Hydrophobic surface: 143.883  Hydrophilic surface: 208.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03324593
PUBCHEM-ZINC05613610