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PUBCHEM-ZINC06036355

 MMsINC code: MMs03506176
Type: Neutral
Formula: C12H23FO2
SMILES:   FCCCCCCCCC(CC(O)=O)C
InChI:   InChI=1/C12H23FO2/c1-11(10-12(14)15)8-6-4-2-3-5-7-9-13/h11H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.23405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.312 g/mol  logS: -3.48862  SlogP: 3.7974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322307  Sterimol/B1: 2.11409  Sterimol/B2: 2.54195  Sterimol/B3: 3.40392
  Sterimol/B4: 4.5884  Sterimol/L: 18.3849 
 
 Surface and Volume Properties
  Accessible surface: 496.971  Positive charged surface: 367.11  Negative charged surface: 129.861  Volume: 234
  Hydrophobic surface: 350.152  Hydrophilic surface: 146.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03506177
PUBCHEM-ZINC06036355