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PUBCHEM-ZINC04531104

 MMsINC code: MMs03129840
Type: Neutral
Formula: C9H18NO4+
SMILES:   O1C2C(OCC2O)C([N+](C)(C)C)C1O
InChI:   InChI=1/C9H18NO4/c1-10(2,3)6-8-7(14-9(6)12)5(11)4-13-8/h5-9,11-12H,4H2,1-3H3/q+1/t5-,6-,7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=177.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: 0.58334  SlogP: -1.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223076  Sterimol/B1: 2.20283  Sterimol/B2: 3.62306  Sterimol/B3: 4.56461
  Sterimol/B4: 4.82088  Sterimol/L: 10.7421 
 
 Surface and Volume Properties
  Accessible surface: 370.314  Positive charged surface: 339.098  Negative charged surface: 31.2164  Volume: 188.5
  Hydrophobic surface: 218.859  Hydrophilic surface: 151.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.