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PUBCHEM-ZINC02585389

 MMsINC code: MMs02904988
Type: Neutral
Formula: C8H6FNO
SMILES:   Fc1ccc(N=C=O)cc1C
InChI:   InChI=1/C8H6FNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.14 g/mol  logS: -1.77064  SlogP: 2.10142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184924  Sterimol/B1: 2.10202  Sterimol/B2: 2.51207  Sterimol/B3: 2.95188
  Sterimol/B4: 4.8767  Sterimol/L: 10.9795 
 
 Surface and Volume Properties
  Accessible surface: 321.408  Positive charged surface: 166.109  Negative charged surface: 155.299  Volume: 139.125
  Hydrophobic surface: 230.57  Hydrophilic surface: 90.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.