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PUBCHEM-ZINC05019004

 MMsINC code: MMs03189950
Type: Neutral
Formula: C7H4FIO
SMILES:   Ic1cc(F)c(cc1)C=O
InChI:   InChI=1/C7H4FIO/c8-7-3-6(9)2-1-5(7)4-10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.01 g/mol  logS: -2.67749  SlogP: 2.2428  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.4918e-07  Sterimol/B1: 2.35707  Sterimol/B2: 2.35893  Sterimol/B3: 2.49653
  Sterimol/B4: 5.00959  Sterimol/L: 11.0795 
 
 Surface and Volume Properties
  Accessible surface: 324.225  Positive charged surface: 119.753  Negative charged surface: 204.472  Volume: 146.125
  Hydrophobic surface: 265.741  Hydrophilic surface: 58.484
 
 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.