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ENAMINE-ZINC02560533

 MMsINC code: MMs01251883
Type: Ionized
Formula: C6H16NO2+
SMILES:   O(CCC[NH3+])CCOC
InChI:   InChI=1/C6H15NO2/c1-8-5-6-9-4-2-3-7/h2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 0.25544  SlogP: -0.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048862  Sterimol/B1: 2.26021  Sterimol/B2: 2.61206  Sterimol/B3: 3.09124
  Sterimol/B4: 4.76811  Sterimol/L: 13.1774 
 
 Surface and Volume Properties
  Accessible surface: 379.633  Positive charged surface: 360.204  Negative charged surface: 19.4286  Volume: 150.75
  Hydrophobic surface: 283.201  Hydrophilic surface: 96.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01251882
ENAMINE-ZINC02560533