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PUBCHEM-ZINC06042187

 MMsINC code: MMs03509041
Type: Neutral
Formula: C15H31NO
SMILES:   O=C(N(CCCCC)CCCCC)C(C)(C)C
InChI:   InChI=1/C15H31NO/c1-6-8-10-12-16(13-11-9-7-2)14(17)15(3,4)5/h6-13H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.419 g/mol  logS: -3.38863  SlogP: 4.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086743  Sterimol/B1: 3.29581  Sterimol/B2: 3.44747  Sterimol/B3: 3.78566
  Sterimol/B4: 7.62642  Sterimol/L: 15.5925 
 
 Surface and Volume Properties
  Accessible surface: 551.197  Positive charged surface: 417.025  Negative charged surface: 134.172  Volume: 286.75
  Hydrophobic surface: 439.605  Hydrophilic surface: 111.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.