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PUBCHEM-ZINC05821462

 MMsINC code: MMs03400505
Type: Neutral
Formula: C14H28O
SMILES:   O(CCC(CCC=C(C)C)C)CCCC
InChI:   InChI=1/C14H28O/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.377 g/mol  logS: -4.19066  SlogP: 4.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418944  Sterimol/B1: 2.65782  Sterimol/B2: 2.84889  Sterimol/B3: 3.93314
  Sterimol/B4: 4.9629  Sterimol/L: 19.1554 
 
 Surface and Volume Properties
  Accessible surface: 542.057  Positive charged surface: 414.361  Negative charged surface: 127.697  Volume: 262
  Hydrophobic surface: 481.674  Hydrophilic surface: 60.383
 
 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.