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PUBCHEM-ZINC05337194

 MMsINC code: MMs03243877
Type: Neutral
Formula: C12H24NO+
SMILES:   O=C1CC[N+](CC1CC)(C(C)(C)C)C
InChI:   InChI=1/C12H24NO/c1-6-10-9-13(5,12(2,3)4)8-7-11(10)14/h10H,6-9H2,1-5H3/q+1/t10-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=92.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -1.3007  SlogP: 2.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242489  Sterimol/B1: 3.14323  Sterimol/B2: 3.62167  Sterimol/B3: 3.84252
  Sterimol/B4: 5.20108  Sterimol/L: 11.5552 
 
 Surface and Volume Properties
  Accessible surface: 400.122  Positive charged surface: 285.735  Negative charged surface: 114.387  Volume: 218.625
  Hydrophobic surface: 276.943  Hydrophilic surface: 123.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.