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APOLLO-ZINC04243682

 MMsINC code: MMs00057043
Type: Tautomer
Formula: C12H9F5O3
SMILES:   FC(F)(/C(/O)=C/C(=O)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C12H9F5O3/c1-20-8-4-2-7(3-5-8)9(18)6-10(19)11(13,14)12(15,16)17/h2-6,19H,1H3/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.191 g/mol  logS: -3.7064  SlogP: 4.3572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0270865  Sterimol/B1: 2.32625  Sterimol/B2: 3.23386  Sterimol/B3: 3.31501
  Sterimol/B4: 5.65786  Sterimol/L: 15.0483 
 
 Surface and Volume Properties
  Accessible surface: 464.023  Positive charged surface: 194.896  Negative charged surface: 269.127  Volume: 223
  Hydrophobic surface: 239.585  Hydrophilic surface: 224.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00057040
APOLLO-ZINC04243682