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MAYBRIDGE-ZINC02563884

 MMsINC code: MMs02159731
Type: Neutral
Formula: C12H9FO3
SMILES:   Fc1ccc(cc1)-c1oc(C)c(c1)C(O)=O
InChI:   InChI=1/C12H9FO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.199 g/mol  logS: -3.95648  SlogP: 3.09232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0064825  Sterimol/B1: 2.09993  Sterimol/B2: 2.39082  Sterimol/B3: 2.51207
  Sterimol/B4: 6.24826  Sterimol/L: 13.3543 
 
 Surface and Volume Properties
  Accessible surface: 418.515  Positive charged surface: 211.789  Negative charged surface: 206.727  Volume: 196.625
  Hydrophobic surface: 321.476  Hydrophilic surface: 97.039
 
 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


MMs02159732
MAYBRIDGE-ZINC02563884