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PUBCHEM-ZINC02048739

 MMsINC code: MMs02865908
Type: Ionized
Formula: C6H16NO+
SMILES:   OCCC(CC)C[NH3+]
InChI:   InChI=1/C6H15NO/c1-2-6(5-7)3-4-8/h6,8H,2-5,7H2,1H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.51606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.1755  SlogP: -0.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160774  Sterimol/B1: 2.24969  Sterimol/B2: 2.59039  Sterimol/B3: 3.09827
  Sterimol/B4: 6.35597  Sterimol/L: 9.46251 
 
 Surface and Volume Properties
  Accessible surface: 329.241  Positive charged surface: 278.136  Negative charged surface: 51.1042  Volume: 139.125
  Hydrophobic surface: 185.396  Hydrophilic surface: 143.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02865907
PUBCHEM-ZINC02048739