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APOLLO-ZINC00057024

 MMsINC code: MMs00042233
Type: Neutral
Formula: C12H7F3O3
SMILES:   FC(F)(F)c1cc(ccc1)-c1oc(cc1)C(O)=O
InChI:   InChI=1/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.179 g/mol  logS: -4.55758  SlogP: 3.9751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109536  Sterimol/B1: 2.15547  Sterimol/B2: 2.45982  Sterimol/B3: 2.81526
  Sterimol/B4: 6.17684  Sterimol/L: 13.1294 
 
 Surface and Volume Properties
  Accessible surface: 431.626  Positive charged surface: 169.095  Negative charged surface: 262.531  Volume: 202.375
  Hydrophobic surface: 219.341  Hydrophilic surface: 212.285
 
 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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Ions/Tautomers related molecules


MMs00042234
APOLLO-ZINC00057024