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PUBCHEM-ZINC05513256

 MMsINC code: MMs03293136
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(CCCCC)CC)C(=O)CCC
InChI:   InChI=1/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.32668  SlogP: 3.6886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534739  Sterimol/B1: 2.87993  Sterimol/B2: 2.99482  Sterimol/B3: 3.37638
  Sterimol/B4: 7.00534  Sterimol/L: 14.6466 
 
 Surface and Volume Properties
  Accessible surface: 491.028  Positive charged surface: 376.527  Negative charged surface: 114.501  Volume: 233.375
  Hydrophobic surface: 404.439  Hydrophilic surface: 86.589
 
 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.