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APOLLO-ZINC04243029

 MMsINC code: MMs00057024
Type: Tautomer
Formula: C10H8F2O2
SMILES:   FC(F)/C(/O)=C/C(=O)c1ccccc1
InChI:   InChI=1/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-6,10,14H/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.168 g/mol  logS: -2.3978  SlogP: 2.9962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133935  Sterimol/B1: 2.6371  Sterimol/B2: 2.64001  Sterimol/B3: 3.47349
  Sterimol/B4: 4.31714  Sterimol/L: 12.2919 
 
 Surface and Volume Properties
  Accessible surface: 383.373  Positive charged surface: 165.894  Negative charged surface: 217.479  Volume: 170.875
  Hydrophobic surface: 232.38  Hydrophilic surface: 150.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs00057021
APOLLO-ZINC04243029