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NCID-ZINC01585379

 MMsINC code: MMs02241765
Type: Ionized
Formula: C8H16NO+
SMILES:   OC1C2[NH+](C(CC1)CC2)C
InChI:   InChI=1/C8H15NO/c1-9-6-2-4-7(9)8(10)5-3-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=38.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -0.36626  SlogP: -0.8132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.466851  Sterimol/B1: 2.32482  Sterimol/B2: 3.14213  Sterimol/B3: 4.35061
  Sterimol/B4: 4.51704  Sterimol/L: 8.88244 
 
 Surface and Volume Properties
  Accessible surface: 325.179  Positive charged surface: 276.724  Negative charged surface: 48.4548  Volume: 155.75
  Hydrophobic surface: 248.226  Hydrophilic surface: 76.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02241764
NCID-ZINC01585379