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ACROSORGANICS-ZINC01587608

 MMsINC code: MMs00009606
Type: Ionized
Formula: C6H16NO+
SMILES:   O(C(C)C)CCC[NH3+]
InChI:   InChI=1/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.51023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.25634  SlogP: 0.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736832  Sterimol/B1: 2.42767  Sterimol/B2: 2.87829  Sterimol/B3: 2.97299
  Sterimol/B4: 4.74829  Sterimol/L: 11.7214 
 
 Surface and Volume Properties
  Accessible surface: 350.07  Positive charged surface: 302.256  Negative charged surface: 47.814  Volume: 142.125
  Hydrophobic surface: 225.426  Hydrophilic surface: 124.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00009605
ACROSORGANICS-ZINC01587608