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PUBCHEM-ZINC05819851

 MMsINC code: MMs03398929
Type: Neutral
Formula: C16H30O2
SMILES:   O(C(OC)CCCCCCCC#CCCCC)C
InChI:   InChI=1/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(17-2)18-3/h16H,4-6,9-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.414 g/mol  logS: -5.21105  SlogP: 4.52961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147575  Sterimol/B1: 2.74012  Sterimol/B2: 2.94535  Sterimol/B3: 3.54205
  Sterimol/B4: 4.32903  Sterimol/L: 22.8703 
 
 Surface and Volume Properties
  Accessible surface: 623.166  Positive charged surface: 525.611  Negative charged surface: 97.5551  Volume: 303
  Hydrophobic surface: 549.99  Hydrophilic surface: 73.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.