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PUBCHEM-ZINC03631938

 MMsINC code: MMs03027926
Type: Neutral
Formula: C8H18NO3+
SMILES:   O(C(=O)C(O)C)CC[N+](C)(C)C
InChI:   InChI=1/C8H18NO3/c1-7(10)8(11)12-6-5-9(2,3)4/h7,10H,5-6H2,1-4H3/q+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=67.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.10911  SlogP: -0.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146045  Sterimol/B1: 2.40601  Sterimol/B2: 2.69207  Sterimol/B3: 4.12364
  Sterimol/B4: 4.72266  Sterimol/L: 11.7728 
 
 Surface and Volume Properties
  Accessible surface: 390.181  Positive charged surface: 325.543  Negative charged surface: 64.638  Volume: 183.75
  Hydrophobic surface: 235.341  Hydrophilic surface: 154.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.