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TIMTEC-ZINC00041607

 MMsINC code: MMs03944955
Type: Ionized
Formula: C12H24NO+
SMILES:   OCC[NH+](CC1CCC=CC1)CCC
InChI:   InChI=1/C12H23NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h3-4,12,14H,2,5-11H2,1H3/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=18.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -0.80053  SlogP: 0.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223698  Sterimol/B1: 2.27517  Sterimol/B2: 3.77169  Sterimol/B3: 4.10524
  Sterimol/B4: 7.50921  Sterimol/L: 11.6653 
 
 Surface and Volume Properties
  Accessible surface: 446.519  Positive charged surface: 369.426  Negative charged surface: 77.0929  Volume: 232
  Hydrophobic surface: 346.765  Hydrophilic surface: 99.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03944954
TIMTEC-ZINC00041607