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NCID-ZINC01696214

 MMsINC code: MMs02326986
Type: Neutral
Formula: C9H20NO2+
SMILES:   O(C(=O)CCC)CC[N+](C)(C)C
InChI:   InChI=1/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.49057  SlogP: 1.0359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087414  Sterimol/B1: 3.08392  Sterimol/B2: 3.41461  Sterimol/B3: 3.48864
  Sterimol/B4: 4.43572  Sterimol/L: 13.5463 
 
 Surface and Volume Properties
  Accessible surface: 408.829  Positive charged surface: 354.941  Negative charged surface: 53.8887  Volume: 194.875
  Hydrophobic surface: 303.67  Hydrophilic surface: 105.159
 
 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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Ions/Tautomers related molecules: no related molecules available.