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PUBCHEM-ZINC06093489

 MMsINC code: MMs03539717
Type: Neutral
Formula: C5H3FO2
SMILES:   FC(=O)c1occc1
InChI:   InChI=1/C5H3FO2/c6-5(7)4-2-1-3-8-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.075 g/mol  logS: -1.82101  SlogP: 1.3893  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.61548e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09877  Sterimol/B3: 2.9204
  Sterimol/B4: 3.60629  Sterimol/L: 8.1965 
 
 Surface and Volume Properties
  Accessible surface: 253.814  Positive charged surface: 94.8479  Negative charged surface: 158.966  Volume: 93
  Hydrophobic surface: 148.58  Hydrophilic surface: 105.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.