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PUBCHEM-ZINC00002291

 MMsINC code: MMs02625590
Type: Neutral
Formula: C8H8FNO3
SMILES:   Fc1nc(C)c(O)c(C=O)c1CO
InChI:   InChI=1/C8H8FNO3/c1-4-7(13)5(2-11)6(3-12)8(9)10-4/h2,12-13H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.154 g/mol  logS: -0.46155  SlogP: 0.80592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524488  Sterimol/B1: 2.49407  Sterimol/B2: 2.84434  Sterimol/B3: 3.69111
  Sterimol/B4: 5.44688  Sterimol/L: 10.5194 
 
 Surface and Volume Properties
  Accessible surface: 350.252  Positive charged surface: 221.058  Negative charged surface: 129.194  Volume: 156.125
  Hydrophobic surface: 172.508  Hydrophilic surface: 177.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.