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PUBCHEM-ZINC05503417

 MMsINC code: MMs03290147
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(N(CCCC)CCCC)C(CC)C
InChI:   InChI=1/C13H27NO/c1-5-8-10-14(11-9-6-2)13(15)12(4)7-3/h12H,5-11H2,1-4H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -2.67164  SlogP: 3.4613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121809  Sterimol/B1: 2.97486  Sterimol/B2: 3.76512  Sterimol/B3: 4.44482
  Sterimol/B4: 6.98258  Sterimol/L: 13.5053 
 
 Surface and Volume Properties
  Accessible surface: 506.951  Positive charged surface: 381.189  Negative charged surface: 125.762  Volume: 254.75
  Hydrophobic surface: 399.923  Hydrophilic surface: 107.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.