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PUBCHEM-ZINC05463838

 MMsINC code: MMs03277087
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NCCCCC)C(CCCC)CC
InChI:   InChI=1/C13H27NO/c1-4-7-9-11-14-13(15)12(6-3)10-8-5-2/h12H,4-11H2,1-3H3,(H,14,15)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.65238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.79431  SlogP: 3.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422915  Sterimol/B1: 3.09314  Sterimol/B2: 3.35381  Sterimol/B3: 3.48773
  Sterimol/B4: 6.35079  Sterimol/L: 17.086 
 
 Surface and Volume Properties
  Accessible surface: 525.377  Positive charged surface: 410.154  Negative charged surface: 115.223  Volume: 255.375
  Hydrophobic surface: 424.739  Hydrophilic surface: 100.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.