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PUBCHEM-ZINC02569561

 MMsINC code: MMs02902502
Type: Neutral
Formula: C18H28O2
SMILES:   OC(=O)CCCCCCCC#CCC#CCCCCC
InChI:   InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11-17H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.816318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.42 g/mol  logS: -6.35986  SlogP: 4.77892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898064  Sterimol/B1: 2.18625  Sterimol/B2: 2.3749  Sterimol/B3: 2.37582
  Sterimol/B4: 4.46098  Sterimol/L: 26.1087 
 
 Surface and Volume Properties
  Accessible surface: 674.205  Positive charged surface: 496.127  Negative charged surface: 178.078  Volume: 318.25
  Hydrophobic surface: 472.983  Hydrophilic surface: 201.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02902503
PUBCHEM-ZINC02569561