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PUBCHEM-ZINC05924690

 MMsINC code: MMs03445751
Type: Neutral
Formula: C12H24O
SMILES:   O=CCCC(CCCC(CC)C)C
InChI:   InChI=1/C12H24O/c1-4-11(2)7-5-8-12(3)9-6-10-13/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)=22.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -4.4692  SlogP: 3.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0462907  Sterimol/B1: 2.65041  Sterimol/B2: 3.07922  Sterimol/B3: 3.31275
  Sterimol/B4: 3.87565  Sterimol/L: 16.216 
 
 Surface and Volume Properties
  Accessible surface: 459.581  Positive charged surface: 337.256  Negative charged surface: 122.326  Volume: 223.875
  Hydrophobic surface: 334.507  Hydrophilic surface: 125.074
 
 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.