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PUBCHEM-ZINC05457037

 MMsINC code: MMs03275135
Type: Neutral
Formula: C13H18O2
SMILES:   O=C1CCC(C)(C)C(\C=C\C(=O)C)=C1C
InChI:   InChI=1/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -2.75712  SlogP: 2.8372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148506  Sterimol/B1: 2.54867  Sterimol/B2: 2.93068  Sterimol/B3: 4.01282
  Sterimol/B4: 6.68931  Sterimol/L: 11.7722 
 
 Surface and Volume Properties
  Accessible surface: 422.336  Positive charged surface: 265.326  Negative charged surface: 157.011  Volume: 219.125
  Hydrophobic surface: 314.613  Hydrophilic surface: 107.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.