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PUBCHEM-ZINC06020575

 MMsINC code: MMs03495666
Type: Ionized
Formula: C5H14NO+
SMILES:   OCCCC([NH3+])C
InChI:   InChI=1/C5H13NO/c1-5(6)3-2-4-7/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)=4.39541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.21428  SlogP: -0.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122434  Sterimol/B1: 2.46434  Sterimol/B2: 2.83982  Sterimol/B3: 3.02465
  Sterimol/B4: 4.24148  Sterimol/L: 10.301 
 
 Surface and Volume Properties
  Accessible surface: 308.499  Positive charged surface: 259.101  Negative charged surface: 49.3971  Volume: 122.125
  Hydrophobic surface: 178.016  Hydrophilic surface: 130.483
 
 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:


MMs03495665
PUBCHEM-ZINC06020575