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PUBCHEM-ZINC05351209

 MMsINC code: MMs03245623
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-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2277 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: 0.192867  Sterimol/B1: 2.26798  Sterimol/B2: 2.98962  Sterimol/B3: 4.54858
  Sterimol/B4: 7.43921  Sterimol/L: 11.4802 
 
 Surface and Volume Properties
  Accessible surface: 456.127  Positive charged surface: 360.613  Negative charged surface: 95.5137  Volume: 250.25
  Hydrophobic surface: 280.819  Hydrophilic surface: 175.308
 
 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


MMs03245624
PUBCHEM-ZINC05351209