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PUBCHEM-ZINC02001005

 MMsINC code: MMs02843287
Type: Neutral
Formula: C8H18NO3+
SMILES:   O(C(=O)CC(O)C[N+](C)(C)C)C
InChI:   InChI=1/C8H18NO3/c1-9(2,3)6-7(10)5-8(11)12-4/h7,10H,5-6H2,1-4H3/q+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=57.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.5544  SlogP: -0.3834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119159  Sterimol/B1: 1.969  Sterimol/B2: 3.21199  Sterimol/B3: 3.59295
  Sterimol/B4: 4.65343  Sterimol/L: 13.2391 
 
 Surface and Volume Properties
  Accessible surface: 393.451  Positive charged surface: 350.487  Negative charged surface: 42.9638  Volume: 182.25
  Hydrophobic surface: 274.053  Hydrophilic surface: 119.398
 
 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.