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PUBCHEM-ZINC05821003

 MMsINC code: MMs03400026
Type: Neutral
Formula: C14H26O3
SMILES:   O1C(CCCC1=O)CCCC(O)CCCCC
InChI:   InChI=1/C14H26O3/c1-2-3-4-7-12(15)8-5-9-13-10-6-11-14(16)17-13/h12-13,15H,2-11H2,1H3/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.359 g/mol  logS: -2.91042  SlogP: 3.1936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331207  Sterimol/B1: 2.62577  Sterimol/B2: 3.59004  Sterimol/B3: 4.00861
  Sterimol/B4: 4.56651  Sterimol/L: 18.4772 
 
 Surface and Volume Properties
  Accessible surface: 537.046  Positive charged surface: 406.797  Negative charged surface: 130.249  Volume: 264
  Hydrophobic surface: 418.319  Hydrophilic surface: 118.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.