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PUBCHEM-ZINC05351179

 MMsINC code: MMs03245613
Type: Neutral
Formula: C12H24NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)C(C)(C)C
InChI:   InChI=1/C12H23NO4/c1-12(2,3)11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=70.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.327 g/mol  logS: -0.25665  SlogP: 1.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188901  Sterimol/B1: 2.21829  Sterimol/B2: 2.95939  Sterimol/B3: 4.49001
  Sterimol/B4: 7.4866  Sterimol/L: 11.6024 
 
 Surface and Volume Properties
  Accessible surface: 454.519  Positive charged surface: 356.579  Negative charged surface: 97.9402  Volume: 249.75
  Hydrophobic surface: 277.153  Hydrophilic surface: 177.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs03245614
PUBCHEM-ZINC05351179