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ACROSORGANICS-ZINC01682062

 MMsINC code: MMs00010809
Type: Ionized
Formula: C8H18NO+
SMILES:   OCC[NH+]1CCCCCC1
InChI:   InChI=1/C8H17NO/c10-8-7-9-5-3-1-2-4-6-9/h10H,1-8H2/p+1

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Potential Energy
Epot(MMFF94)=25.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.21742  SlogP: -0.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165674  Sterimol/B1: 2.4418  Sterimol/B2: 3.02947  Sterimol/B3: 3.73429
  Sterimol/B4: 4.9145  Sterimol/L: 10.3187 
 
 Surface and Volume Properties
  Accessible surface: 350.529  Positive charged surface: 312.572  Negative charged surface: 37.9565  Volume: 163.875
  Hydrophobic surface: 288.974  Hydrophilic surface: 61.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00010808
ACROSORGANICS-ZINC01682062