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ASINEX-ZINC05008209

 MMsINC code: MMs00435320
Type: Neutral
Formula: C11H22NO2+
SMILES:   O(C(=O)C[N+](CC=C)(CC)CC)CC
InChI:   InChI=1/C11H22NO2/c1-5-9-12(6-2,7-3)10-11(13)14-8-4/h5H,1,6-10H2,2-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.302 g/mol  logS: -1.24408  SlogP: 1.5921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105918  Sterimol/B1: 2.34587  Sterimol/B2: 3.02231  Sterimol/B3: 3.06459
  Sterimol/B4: 7.24777  Sterimol/L: 14.1987 
 
 Surface and Volume Properties
  Accessible surface: 437.791  Positive charged surface: 321.006  Negative charged surface: 116.785  Volume: 222.75
  Hydrophobic surface: 297.702  Hydrophilic surface: 140.089
 
 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.