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PUBCHEM-ZINC05462991

 MMsINC code: MMs03276902
Type: Neutral
Formula: C16H32O
SMILES:   OC(C(CCCCCC)(CC)C=C)(CC)CC
InChI:   InChI=1/C16H32O/c1-6-11-12-13-14-15(7-2,8-3)16(17,9-4)10-5/h7,17H,2,6,8-14H2,1,3-5H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.431 g/mol  logS: -4.63242  SlogP: 5.0903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144854  Sterimol/B1: 3.39217  Sterimol/B2: 4.17375  Sterimol/B3: 4.32395
  Sterimol/B4: 4.96307  Sterimol/L: 14.8733 
 
 Surface and Volume Properties
  Accessible surface: 505.309  Positive charged surface: 369.303  Negative charged surface: 136.005  Volume: 284.375
  Hydrophobic surface: 380.391  Hydrophilic surface: 124.918
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.