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PUBCHEM-ZINC05463777

 MMsINC code: MMs03277065
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.64884 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: 0.0375132  Sterimol/B1: 2.88554  Sterimol/B2: 3.02168  Sterimol/B3: 4.14217
  Sterimol/B4: 6.73795  Sterimol/L: 16.5047 
 
 Surface and Volume Properties
  Accessible surface: 526.677  Positive charged surface: 410.552  Negative charged surface: 116.125  Volume: 254.25
  Hydrophobic surface: 428.085  Hydrophilic surface: 98.592
 
 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.