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PUBCHEM-ZINC06482912

 MMsINC code: MMs03759291
Type: Ionized
Formula: C13H24FO3-
SMILES:   FC(CCCCCCCCCCOC)C(=O)[O-]
InChI:   InChI=1/C13H25FO3/c1-17-11-9-7-5-3-2-4-6-8-10-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16)/p-1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.33 g/mol  logS: -3.69634  SlogP: 2.6516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01788  Sterimol/B1: 2.38064  Sterimol/B2: 2.64571  Sterimol/B3: 2.68153
  Sterimol/B4: 3.38394  Sterimol/L: 21.4329 
 
 Surface and Volume Properties
  Accessible surface: 560.117  Positive charged surface: 416.704  Negative charged surface: 143.413  Volume: 258.5
  Hydrophobic surface: 427.996  Hydrophilic surface: 132.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03759290
PUBCHEM-ZINC06482912