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PUBCHEM-ZINC06857312

 MMsINC code: MMs03877638
Type: Ionized
Formula: C13H28NO+
SMILES:   OCCC[NH2+]C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C13H27NO/c1-13(2,3)11-5-7-12(8-6-11)14-9-4-10-15/h11-12,14-15H,4-10H2,1-3H3/p+1/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.373 g/mol  logS: -2.86434  SlogP: 1.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142318  Sterimol/B1: 2.49709  Sterimol/B2: 4.05527  Sterimol/B3: 4.53933
  Sterimol/B4: 4.74008  Sterimol/L: 14.053 
 
 Surface and Volume Properties
  Accessible surface: 472.316  Positive charged surface: 382.124  Negative charged surface: 90.1914  Volume: 251.25
  Hydrophobic surface: 364.963  Hydrophilic surface: 107.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03877637
PUBCHEM-ZINC06857312