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PUBCHEM-ZINC06535763

 MMsINC code: MMs03786776
Type: Neutral
Formula: C9H9FO3
SMILES:   FC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C9H9FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5H2,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.166 g/mol  logS: -1.37749  SlogP: 1.77727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584964  Sterimol/B1: 2.54458  Sterimol/B2: 2.59097  Sterimol/B3: 3.07512
  Sterimol/B4: 4.83991  Sterimol/L: 12.7376 
 
 Surface and Volume Properties
  Accessible surface: 366.261  Positive charged surface: 201.024  Negative charged surface: 165.237  Volume: 163.5
  Hydrophobic surface: 188.474  Hydrophilic surface: 177.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03786777
PUBCHEM-ZINC06535763