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NCID-ZINC01555529

 MMsINC code: MMs02219217
Type: Ionized
Formula: C5H14NO+
SMILES:   OC(CCC)C[NH3+]
InChI:   InChI=1/C5H13NO/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.04051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: -0.09917  SlogP: -0.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893347  Sterimol/B1: 2.61199  Sterimol/B2: 2.75736  Sterimol/B3: 2.86742
  Sterimol/B4: 3.54431  Sterimol/L: 10.6658 
 
 Surface and Volume Properties
  Accessible surface: 307.26  Positive charged surface: 264.715  Negative charged surface: 42.5454  Volume: 122.75
  Hydrophobic surface: 176.598  Hydrophilic surface: 130.662
 
 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:


MMs02219216
NCID-ZINC01555529