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APOLLO-ZINC04243682

 MMsINC code: MMs00057042
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/h2-6,18H,1H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.191 g/mol  logS: -3.7064  SlogP: 4.2006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0968558  Sterimol/B1: 2.99146  Sterimol/B2: 3.25351  Sterimol/B3: 3.55139
  Sterimol/B4: 5.83734  Sterimol/L: 13.9805 
 
 Surface and Volume Properties
  Accessible surface: 454.529  Positive charged surface: 204.472  Negative charged surface: 250.057  Volume: 220.125
  Hydrophobic surface: 230.019  Hydrophilic surface: 224.51
 
 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