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CHEMBLOCK-ZINC01431314

 MMsINC code: MMs00523846
Type: Neutral
Formula: C13H9F3O3
SMILES:   FC(F)(F)c1cc(ccc1)-c1oc(C)c(c1)C(O)=O
InChI:   InChI=1/C13H9F3O3/c1-7-10(12(17)18)6-11(19-7)8-3-2-4-9(5-8)13(14,15)16/h2-6H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.206 g/mol  logS: -4.71805  SlogP: 4.28352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134893  Sterimol/B1: 2.3255  Sterimol/B2: 2.63802  Sterimol/B3: 2.63829
  Sterimol/B4: 6.73631  Sterimol/L: 13.838 
 
 Surface and Volume Properties
  Accessible surface: 455.208  Positive charged surface: 193.17  Negative charged surface: 262.037  Volume: 222.75
  Hydrophobic surface: 255.017  Hydrophilic surface: 200.191
 
 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


MMs00523847
CHEMBLOCK-ZINC01431314