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PUBCHEM-ZINC06020526

 MMsINC code: MMs03495613
Type: Neutral
Formula: C14H26O2
SMILES:   OC(CCCC(C\C=C(\C(=O)C)/C)C)(C)C
InChI:   InChI=1/C14H26O2/c1-11(7-6-10-14(4,5)16)8-9-12(2)13(3)15/h9,11,16H,6-8,10H2,1-5H3/b12-9+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.36 g/mol  logS: -3.04847  SlogP: 3.4891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062806  Sterimol/B1: 2.48826  Sterimol/B2: 3.0804  Sterimol/B3: 3.8888
  Sterimol/B4: 4.62602  Sterimol/L: 16.8325 
 
 Surface and Volume Properties
  Accessible surface: 504.749  Positive charged surface: 343.647  Negative charged surface: 161.102  Volume: 262
  Hydrophobic surface: 368.089  Hydrophilic surface: 136.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.