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FDA-ZINC03830230

 MMsINC code: MMs01726013
Type: Neutral
Formula: C17H32NO2+
SMILES:   O(C(=O)C(CCC)CCC)C1CC2[N+](C(C1)CC2)(C)C
InChI:   InChI=1/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.448 g/mol  logS: -3.34276  SlogP: 3.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119428  Sterimol/B1: 2.50979  Sterimol/B2: 3.59985  Sterimol/B3: 4.1431
  Sterimol/B4: 7.54002  Sterimol/L: 14.7788 
 
 Surface and Volume Properties
  Accessible surface: 530.999  Positive charged surface: 426.331  Negative charged surface: 104.668  Volume: 308.625
  Hydrophobic surface: 432.128  Hydrophilic surface: 98.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.