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NCID-ZINC01759065

 MMsINC code: MMs02366323
Type: Ionized
Formula: C6H16NO+
SMILES:   OC(C([NH3+])C)CCC
InChI:   InChI=1/C6H15NO/c1-3-4-6(8)5(2)7/h5-6,8H,3-4,7H2,1-2H3/p+1/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.24438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.42638  SlogP: -0.2222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14318  Sterimol/B1: 2.72454  Sterimol/B2: 3.21881  Sterimol/B3: 3.38995
  Sterimol/B4: 3.5937  Sterimol/L: 11.0276 
 
 Surface and Volume Properties
  Accessible surface: 330.73  Positive charged surface: 273.897  Negative charged surface: 56.8338  Volume: 139.875
  Hydrophobic surface: 201.832  Hydrophilic surface: 128.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02366322
NCID-ZINC01759065