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PUBCHEM-ZINC05822068

 MMsINC code: MMs03401093
Type: Neutral
Formula: C12H24O
SMILES:   O=CC(CCC(CCCC)CC)C
InChI:   InChI=1/C12H24O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -4.15575  SlogP: 3.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0851032  Sterimol/B1: 2.36886  Sterimol/B2: 2.67605  Sterimol/B3: 3.24861
  Sterimol/B4: 8.08021  Sterimol/L: 13.7486 
 
 Surface and Volume Properties
  Accessible surface: 458.2  Positive charged surface: 336.495  Negative charged surface: 121.705  Volume: 224.5
  Hydrophobic surface: 337.34  Hydrophilic surface: 120.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.