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PUBCHEM-ZINC05650708

 MMsINC code: MMs03337026
Type: Neutral
Formula: C12H24O
SMILES:   O(C(CCCC(C=C)C)(C)C)CC
InChI:   InChI=1/C12H24O/c1-6-11(3)9-8-10-12(4,5)13-7-2/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -3.46729  SlogP: 3.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129153  Sterimol/B1: 2.05792  Sterimol/B2: 3.55179  Sterimol/B3: 3.6554
  Sterimol/B4: 6.57403  Sterimol/L: 13.674 
 
 Surface and Volume Properties
  Accessible surface: 461.108  Positive charged surface: 333.345  Negative charged surface: 127.763  Volume: 227
  Hydrophobic surface: 340.412  Hydrophilic surface: 120.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.