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SIAL-ZINC02546562

 MMsINC code: MMs03914425
Type: Neutral
Formula: C10H5FINO2
SMILES:   Ic1cc(\C=C(/C#N)\C(O)=O)c(F)cc1
InChI:   InChI=1/C10H5FINO2/c11-9-2-1-8(12)4-6(9)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.057 g/mol  logS: -3.53356  SlogP: 2.42188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295349  Sterimol/B1: 3.00324  Sterimol/B2: 3.10801  Sterimol/B3: 4.45621
  Sterimol/B4: 5.2993  Sterimol/L: 12.1874 
 
 Surface and Volume Properties
  Accessible surface: 408.176  Positive charged surface: 148.168  Negative charged surface: 260.008  Volume: 198
  Hydrophobic surface: 256.428  Hydrophilic surface: 151.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03914426
SIAL-ZINC02546562