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PUBCHEM-ZINC05757954

 MMsINC code: MMs03372846
Type: Neutral
Formula: C14H26O2
SMILES:   OC(=O)C(CCCCCCCCC(C)C)=C
InChI:   InChI=1/C14H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(3)14(15)16/h12H,3-11H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.50396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.36 g/mol  logS: -5.25176  SlogP: 4.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351286  Sterimol/B1: 2.38089  Sterimol/B2: 2.68795  Sterimol/B3: 3.37107
  Sterimol/B4: 5.40734  Sterimol/L: 18.251 
 
 Surface and Volume Properties
  Accessible surface: 540.351  Positive charged surface: 389.012  Negative charged surface: 151.339  Volume: 263.75
  Hydrophobic surface: 374  Hydrophilic surface: 166.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03372847
PUBCHEM-ZINC05757954