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NCID-ZINC01593278

 MMsINC code: MMs02247618
Type: Ionized
Formula: C12H24NO2+
SMILES:   O(C(=O)C([NH+]1CCCCCCC1)C)CC
InChI:   InChI=1/C12H23NO2/c1-3-15-12(14)11(2)13-9-7-5-4-6-8-10-13/h11H,3-10H2,1-2H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.329 g/mol  logS: -1.99777  SlogP: 0.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150032  Sterimol/B1: 3.30517  Sterimol/B2: 3.52914  Sterimol/B3: 4.43404
  Sterimol/B4: 4.94249  Sterimol/L: 13.445 
 
 Surface and Volume Properties
  Accessible surface: 458.887  Positive charged surface: 370.834  Negative charged surface: 88.0536  Volume: 237
  Hydrophobic surface: 388.494  Hydrophilic surface: 70.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02247617
NCID-ZINC01593278