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IBS-ZINC05442932

 MMsINC code: MMs01947280
Type: Neutral
Formula: C14H28O
SMILES:   OC(C)C1CCCCCCCCCCC1
InChI:   InChI=1/C14H28O/c1-13(15)14-11-9-7-5-3-2-4-6-8-10-12-14/h13-15H,2-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=391.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.377 g/mol  logS: -4.9809  SlogP: 4.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364684  Sterimol/B1: 3.00778  Sterimol/B2: 4.38389  Sterimol/B3: 4.97727
  Sterimol/B4: 5.07682  Sterimol/L: 9.98392 
 
 Surface and Volume Properties
  Accessible surface: 402.851  Positive charged surface: 321.023  Negative charged surface: 81.8281  Volume: 236.75
  Hydrophobic surface: 362.785  Hydrophilic surface: 40.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.