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PUBCHEM-ZINC05113059

 MMsINC code: MMs03201446
Type: Ionized
Formula: C16H28F3O2-
SMILES:   FC(F)(CCCCCCCCCF)CCCCCC(=O)[O-]
InChI:   InChI=1/C16H29F3O2/c17-14-10-5-3-1-2-4-8-12-16(18,19)13-9-6-7-11-15(20)21/h1-14H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.93473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.392 g/mol  logS: -4.74427  SlogP: 4.8323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013734  Sterimol/B1: 2.24683  Sterimol/B2: 2.58684  Sterimol/B3: 2.58741
  Sterimol/B4: 3.69826  Sterimol/L: 24.4096 
 
 Surface and Volume Properties
  Accessible surface: 636.559  Positive charged surface: 437.494  Negative charged surface: 199.065  Volume: 309.25
  Hydrophobic surface: 456.175  Hydrophilic surface: 180.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03201445
PUBCHEM-ZINC05113059