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PUBCHEM-ZINC06397876

 MMsINC code: MMs03706829
Type: Ionized
Formula: C6H14NO+
SMILES:   O=CC([NH3+])CCCC
InChI:   InChI=1/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.16143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -0.84948  SlogP: -0.014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916011  Sterimol/B1: 2.88821  Sterimol/B2: 2.95973  Sterimol/B3: 3.07179
  Sterimol/B4: 3.76056  Sterimol/L: 11.3902 
 
 Surface and Volume Properties
  Accessible surface: 327.834  Positive charged surface: 262.415  Negative charged surface: 65.419  Volume: 135.75
  Hydrophobic surface: 188.566  Hydrophilic surface: 139.268
 
 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:


MMs03706828
PUBCHEM-ZINC06397876