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IBS-ZINC02304863

 MMsINC code: MMs01828174
Type: Neutral
Formula: C11H18NO2+
SMILES:   O(C(=O)C[N+]1(CCCCC1)C)CC#C
InChI:   InChI=1/C11H18NO2/c1-3-9-14-11(13)10-12(2)7-5-4-6-8-12/h1H,4-10H2,2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.43902  SlogP: 0.793308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131894  Sterimol/B1: 2.1299  Sterimol/B2: 3.54307  Sterimol/B3: 3.69515
  Sterimol/B4: 5.63216  Sterimol/L: 14.0065 
 
 Surface and Volume Properties
  Accessible surface: 424.473  Positive charged surface: 302.057  Negative charged surface: 122.416  Volume: 206.375
  Hydrophobic surface: 342.782  Hydrophilic surface: 81.691
 
 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.