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PUBCHEM-ZINC05819717

 MMsINC code: MMs03398822
Type: Neutral
Formula: C15H30NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)C(CCC)CCC
InChI:   InChI=1/C15H29NO4/c1-6-8-12(9-7-2)15(19)20-13(10-14(17)18)11-16(3,4)5/h12-13H,6-11H2,1-5H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.408 g/mol  logS: -2.11576  SlogP: 2.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24044  Sterimol/B1: 1.99394  Sterimol/B2: 2.85157  Sterimol/B3: 5.5278
  Sterimol/B4: 9.76399  Sterimol/L: 12.8236 
 
 Surface and Volume Properties
  Accessible surface: 550.888  Positive charged surface: 450.431  Negative charged surface: 100.457  Volume: 305.875
  Hydrophobic surface: 376.763  Hydrophilic surface: 174.125
 
 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


MMs03398823
PUBCHEM-ZINC05819717