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PUBCHEM-ZINC03122409

 MMsINC code: MMs02996893
Type: Neutral
Formula: C10H18O
SMILES:   O=C(\C(=C/CC(C)C)\C)CC
InChI:   InChI=1/C10H18O/c1-5-10(11)9(4)7-6-8(2)3/h7-8H,5-6H2,1-4H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.52026  SlogP: 2.9579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527077  Sterimol/B1: 2.72148  Sterimol/B2: 2.97396  Sterimol/B3: 3.26936
  Sterimol/B4: 4.45447  Sterimol/L: 13.093 
 
 Surface and Volume Properties
  Accessible surface: 394.762  Positive charged surface: 269.651  Negative charged surface: 125.111  Volume: 185.375
  Hydrophobic surface: 291.919  Hydrophilic surface: 102.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.