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NCID-ZINC01570958

 MMsINC code: MMs02231167
Type: Ionized
Formula: C6H14NO+
SMILES:   O=C(C([NH3+])C(C)C)C
InChI:   InChI=1/C6H13NO/c1-4(2)6(7)5(3)8/h4,6H,7H2,1-3H3/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=16.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -0.32697  SlogP: -0.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178671  Sterimol/B1: 2.1927  Sterimol/B2: 2.92701  Sterimol/B3: 2.94947
  Sterimol/B4: 5.86241  Sterimol/L: 9.37016 
 
 Surface and Volume Properties
  Accessible surface: 310.531  Positive charged surface: 224.937  Negative charged surface: 85.594  Volume: 136.5
  Hydrophobic surface: 185.699  Hydrophilic surface: 124.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02231166
NCID-ZINC01570958