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PUBCHEM-ZINC06031709

 MMsINC code: MMs03504320
Type: Neutral
Formula: C16H30O2
SMILES:   O1C(C)C(OC12CCCCCCCCCCC2)C
InChI:   InChI=1/C16H30O2/c1-14-15(2)18-16(17-14)12-10-8-6-4-3-5-7-9-11-13-16/h14-15H,3-13H2,1-2H3/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.414 g/mol  logS: -5.2975  SlogP: 4.8112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126661  Sterimol/B1: 2.67679  Sterimol/B2: 4.09248  Sterimol/B3: 4.91166
  Sterimol/B4: 5.79761  Sterimol/L: 13.5769 
 
 Surface and Volume Properties
  Accessible surface: 485.195  Positive charged surface: 378.745  Negative charged surface: 106.45  Volume: 281.875
  Hydrophobic surface: 432.996  Hydrophilic surface: 52.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.