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ACROSORGANICS-ZINC02043652

 MMsINC code: MMs00012787
Type: Ionized
Formula: C6H16NO+
SMILES:   OCC([NH3+])CCCC
InChI:   InChI=1/C6H15NO/c1-2-3-4-6(7)5-8/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)=4.76748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.61439  SlogP: -0.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795324  Sterimol/B1: 2.82434  Sterimol/B2: 2.93704  Sterimol/B3: 3.22707
  Sterimol/B4: 3.32435  Sterimol/L: 11.9256 
 
 Surface and Volume Properties
  Accessible surface: 334.839  Positive charged surface: 286.977  Negative charged surface: 47.8618  Volume: 139.875
  Hydrophobic surface: 212.371  Hydrophilic surface: 122.468
 
 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:


MMs00012786
ACROSORGANICS-ZINC02043652