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PUBCHEM-ZINC03613235

 MMsINC code: MMs03022322
Type: Ionized
Formula: C13H28NO2+
SMILES:   O(C(=O)C(CCC)(C)C)CC[NH+](CC)CC
InChI:   InChI=1/C13H27NO2/c1-6-9-13(4,5)12(15)16-11-10-14(7-2)8-3/h6-11H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.372 g/mol  logS: -2.16974  SlogP: 1.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770651  Sterimol/B1: 2.65593  Sterimol/B2: 4.15683  Sterimol/B3: 4.22048
  Sterimol/B4: 4.22572  Sterimol/L: 16.4153 
 
 Surface and Volume Properties
  Accessible surface: 498.828  Positive charged surface: 384.94  Negative charged surface: 113.887  Volume: 270.75
  Hydrophobic surface: 360.883  Hydrophilic surface: 137.945
 
 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:


MMs03022321
PUBCHEM-ZINC03613235