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PUBCHEM-ZINC05591091

 MMsINC code: MMs03315744
Type: Neutral
Formula: C14H29NO
SMILES:   O=C(N(CCC)CCC)C(CCCC)CC
InChI:   InChI=1/C14H29NO/c1-5-9-10-13(8-4)14(16)15(11-6-2)12-7-3/h13H,5-12H2,1-4H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.392 g/mol  logS: -3.18686  SlogP: 3.8514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115624  Sterimol/B1: 3.10656  Sterimol/B2: 4.27618  Sterimol/B3: 4.52381
  Sterimol/B4: 6.21001  Sterimol/L: 15.0844 
 
 Surface and Volume Properties
  Accessible surface: 518.377  Positive charged surface: 383.292  Negative charged surface: 135.084  Volume: 271.625
  Hydrophobic surface: 405.09  Hydrophilic surface: 113.287
 
 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.