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KEYORGANICS-ZINC04109926

 MMsINC code: MMs02124401
Type: Neutral
Formula: C10H8F2O4
SMILES:   Fc1cccc(F)c1C(OC(=O)C)C(O)=O
InChI:   InChI=1/C10H8F2O4/c1-5(13)16-9(10(14)15)8-6(11)3-2-4-7(8)12/h2-4,9H,1H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.166 g/mol  logS: -2.35977  SlogP: 1.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184836  Sterimol/B1: 2.27532  Sterimol/B2: 3.3886  Sterimol/B3: 3.73509
  Sterimol/B4: 6.15693  Sterimol/L: 12.1255 
 
 Surface and Volume Properties
  Accessible surface: 405.341  Positive charged surface: 201.541  Negative charged surface: 203.801  Volume: 185.125
  Hydrophobic surface: 285.494  Hydrophilic surface: 119.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02124402
KEYORGANICS-ZINC04109926