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PUBCHEM-ZINC06279947

 MMsINC code: MMs03655188
Type: Neutral
Formula: C12H9FO3
SMILES:   Fc1cc(ccc1)-c1oc(C)c(c1)C(O)=O
InChI:   InChI=1/C12H9FO3/c1-7-10(12(14)15)6-11(16-7)8-3-2-4-9(13)5-8/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9716 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: 0.00653166  Sterimol/B1: 2.09965  Sterimol/B2: 2.39296  Sterimol/B3: 2.51209
  Sterimol/B4: 6.24991  Sterimol/L: 13.0692 
 
 Surface and Volume Properties
  Accessible surface: 418.427  Positive charged surface: 212.327  Negative charged surface: 206.101  Volume: 196.25
  Hydrophobic surface: 321.388  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


MMs03655189
PUBCHEM-ZINC06279947