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PUBCHEM-ZINC05309750

 MMsINC code: MMs03236749
Type: Neutral
Formula: C16H26O
SMILES:   OC(C(CCCC)c1ccccc1)(CC)CC
InChI:   InChI=1/C16H26O/c1-4-7-13-15(16(17,5-2)6-3)14-11-9-8-10-12-14/h8-12,15,17H,4-7,13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.383 g/mol  logS: -4.02276  SlogP: 4.5115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207611  Sterimol/B1: 2.50973  Sterimol/B2: 4.77759  Sterimol/B3: 5.24018
  Sterimol/B4: 5.29997  Sterimol/L: 13.3927 
 
 Surface and Volume Properties
  Accessible surface: 472.217  Positive charged surface: 329.019  Negative charged surface: 143.198  Volume: 265.375
  Hydrophobic surface: 400.374  Hydrophilic surface: 71.843
 
 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.