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PUBCHEM-ZINC02566054

 MMsINC code: MMs02901963
Type: Neutral
Formula: C12H22O2
SMILES:   OC(=O)CCCCCCCCCC=C
InChI:   InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.610252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -4.07989  SlogP: 3.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256949  Sterimol/B1: 2.19227  Sterimol/B2: 2.85034  Sterimol/B3: 3.14462
  Sterimol/B4: 3.34575  Sterimol/L: 19.0373 
 
 Surface and Volume Properties
  Accessible surface: 500.345  Positive charged surface: 364.007  Negative charged surface: 136.339  Volume: 227.5
  Hydrophobic surface: 349.154  Hydrophilic surface: 151.191
 
 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: 1
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Ions/Tautomers related molecules


MMs02901964
PUBCHEM-ZINC02566054