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PUBCHEM-ZINC05420860

 MMsINC code: MMs03264032
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(N1CCCCCC1)C(CCCC)CC
InChI:   InChI=1/C14H27NO/c1-3-5-10-13(4-2)14(16)15-11-8-6-7-9-12-15/h13H,3-12H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -3.08482  SlogP: 3.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13066  Sterimol/B1: 2.98269  Sterimol/B2: 3.45686  Sterimol/B3: 4.33137
  Sterimol/B4: 6.55131  Sterimol/L: 14.0319 
 
 Surface and Volume Properties
  Accessible surface: 477.998  Positive charged surface: 365.456  Negative charged surface: 112.542  Volume: 257.5
  Hydrophobic surface: 415.112  Hydrophilic surface: 62.886
 
 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.