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PUBCHEM-ZINC03132866

 MMsINC code: MMs02999281
Type: Neutral
Formula: C12H24O
SMILES:   OC(\C=C\C(C)(C)C)CCCCC
InChI:   InChI=1/C12H24O/c1-5-6-7-8-11(13)9-10-12(2,3)4/h9-11,13H,5-8H2,1-4H3/b10-9+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -3.83493  SlogP: 3.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671371  Sterimol/B1: 2.86345  Sterimol/B2: 3.32362  Sterimol/B3: 3.65531
  Sterimol/B4: 4.35985  Sterimol/L: 15.6775 
 
 Surface and Volume Properties
  Accessible surface: 465.609  Positive charged surface: 354.254  Negative charged surface: 111.355  Volume: 225.75
  Hydrophobic surface: 351.132  Hydrophilic surface: 114.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.