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ACROSORGANICS-ZINC00119696

 MMsINC code: MMs00004167
Type: Ionized
Formula: C10H6F3O2-
SMILES:   FC(F)(F)c1cc(ccc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.15 g/mol  logS: -3.1771  SlogP: 1.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328721  Sterimol/B1: 2.37318  Sterimol/B2: 2.55941  Sterimol/B3: 2.69565
  Sterimol/B4: 5.87187  Sterimol/L: 12.6272 
 
 Surface and Volume Properties
  Accessible surface: 383.249  Positive charged surface: 126.227  Negative charged surface: 257.022  Volume: 172.75
  Hydrophobic surface: 171.696  Hydrophilic surface: 211.553
 
 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: 1
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Parent related molecule:


MMs00004166
ACROSORGANICS-ZINC00119696