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PUBCHEM-ZINC01532908

 MMsINC code: MMs02813793
Type: Neutral
Formula: C9H21N2O3+
SMILES:   OC(C(N)C(O)=O)CCC[N+](C)(C)C
InChI:   InChI=1/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.278 g/mol  logS: 0.75375  SlogP: -0.7544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934904  Sterimol/B1: 1.98841  Sterimol/B2: 3.13297  Sterimol/B3: 3.50324
  Sterimol/B4: 5.26635  Sterimol/L: 13.4847 
 
 Surface and Volume Properties
  Accessible surface: 434.521  Positive charged surface: 363.609  Negative charged surface: 70.9117  Volume: 210.5
  Hydrophobic surface: 204.773  Hydrophilic surface: 229.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02813794
PUBCHEM-ZINC01532908