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PUBCHEM-ZINC05757881

 MMsINC code: MMs03372819
Type: Ionized
Formula: C14H22FO2-
SMILES:   FC(CCCCCCCCC#CCC)C(=O)[O-]
InChI:   InChI=1/C14H23FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2,5-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.326 g/mol  logS: -5.1098  SlogP: 3.02851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169786  Sterimol/B1: 2.37763  Sterimol/B2: 2.6604  Sterimol/B3: 3.26021
  Sterimol/B4: 3.64367  Sterimol/L: 21.411 
 
 Surface and Volume Properties
  Accessible surface: 567.285  Positive charged surface: 394.899  Negative charged surface: 172.386  Volume: 259.125
  Hydrophobic surface: 394.585  Hydrophilic surface: 172.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03372818
PUBCHEM-ZINC05757881