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PUBCHEM-ZINC05158128

 MMsINC code: MMs03214450
Type: Neutral
Formula: C11H20O
SMILES:   OC\C=C(/CCC(=C(C)C)C)\C
InChI:   InChI=1/C11H20O/c1-9(2)11(4)6-5-10(3)7-8-12/h7,12H,5-6,8H2,1-4H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.72929  SlogP: 3.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660445  Sterimol/B1: 2.60839  Sterimol/B2: 3.24352  Sterimol/B3: 3.92459
  Sterimol/B4: 4.16263  Sterimol/L: 13.1134 
 
 Surface and Volume Properties
  Accessible surface: 421.262  Positive charged surface: 290.398  Negative charged surface: 130.863  Volume: 203.875
  Hydrophobic surface: 339.75  Hydrophilic surface: 81.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.