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CHEMBLOCK-ZINC00093407

 MMsINC code: MMs00496760
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CC(C[NH2+]C1(C)C)C
InChI:   InChI=1/C8H17NO/c1-6-4-7(10)8(2,3)9-5-6/h6-7,9-10H,4-5H2,1-3H3/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.53912  SlogP: -0.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293476  Sterimol/B1: 3.1841  Sterimol/B2: 3.23117  Sterimol/B3: 3.46905
  Sterimol/B4: 4.36942  Sterimol/L: 9.9199 
 
 Surface and Volume Properties
  Accessible surface: 340.07  Positive charged surface: 276.455  Negative charged surface: 63.6146  Volume: 163.75
  Hydrophobic surface: 224.983  Hydrophilic surface: 115.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00496759
CHEMBLOCK-ZINC00093407