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PUBCHEM-ZINC05466943

 MMsINC code: MMs03278017
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(NCC(CCCC)CC)C1CCCC1
InChI:   InChI=1/C14H27NO/c1-3-5-8-12(4-2)11-15-14(16)13-9-6-7-10-13/h12-13H,3-11H2,1-2H3,(H,15,16)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -3.89404  SlogP: 3.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569321  Sterimol/B1: 2.53416  Sterimol/B2: 3.64172  Sterimol/B3: 3.93235
  Sterimol/B4: 4.14544  Sterimol/L: 16.9725 
 
 Surface and Volume Properties
  Accessible surface: 512.705  Positive charged surface: 390.289  Negative charged surface: 122.415  Volume: 262.375
  Hydrophobic surface: 433.408  Hydrophilic surface: 79.297
 
 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.