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PUBCHEM-ZINC05512422

 MMsINC code: MMs03292719
Type: Neutral
Formula: C14H30O2
SMILES:   OC(C(O)CCCCCC)CCCCCC
InChI:   InChI=1/C14H30O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.392 g/mol  logS: -4.36518  SlogP: 3.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243975  Sterimol/B1: 2.65579  Sterimol/B2: 3.03729  Sterimol/B3: 3.19272
  Sterimol/B4: 3.67792  Sterimol/L: 20.9781 
 
 Surface and Volume Properties
  Accessible surface: 558.669  Positive charged surface: 445.994  Negative charged surface: 112.676  Volume: 272.875
  Hydrophobic surface: 440.76  Hydrophilic surface: 117.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.