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PUBCHEM-ZINC06425544

 MMsINC code: MMs03725049
Type: Ionized
Formula: C6H14NO+
SMILES:   O=C(C([NH+](C)C)C)C
InChI:   InChI=1/C6H13NO/c1-5(6(2)8)7(3)4/h5H,1-4H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -0.12996  SlogP: -0.8916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283184  Sterimol/B1: 2.1638  Sterimol/B2: 2.57528  Sterimol/B3: 4.13083
  Sterimol/B4: 5.14928  Sterimol/L: 9.52782 
 
 Surface and Volume Properties
  Accessible surface: 311.938  Positive charged surface: 248.066  Negative charged surface: 63.8723  Volume: 137.25
  Hydrophobic surface: 214.653  Hydrophilic surface: 97.285
 
 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:


MMs03725048
PUBCHEM-ZINC06425544