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NCID-ZINC01666127

 MMsINC code: MMs02302286
Type: Neutral
Formula: C11H24NO+
SMILES:   O=C(CCC[N+](CC)(CC)CC)C
InChI:   InChI=1/C11H24NO/c1-5-12(6-2,7-3)10-8-9-11(4)13/h5-10H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -0.76208  SlogP: 2.2321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120627  Sterimol/B1: 2.37489  Sterimol/B2: 3.01735  Sterimol/B3: 3.37887
  Sterimol/B4: 7.27269  Sterimol/L: 13.0966 
 
 Surface and Volume Properties
  Accessible surface: 419.52  Positive charged surface: 302.957  Negative charged surface: 116.562  Volume: 218.125
  Hydrophobic surface: 303.528  Hydrophilic surface: 115.992
 
 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.