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SIAL-ZINC02546562

 MMsINC code: MMs03914426
Type: Ionized
Formula: C10H4FINO2-
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)/p-1/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.049 g/mol  logS: -3.79401  SlogP: 1.08718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864462  Sterimol/B1: 3.26531  Sterimol/B2: 3.6645  Sterimol/B3: 4.06681
  Sterimol/B4: 5.24139  Sterimol/L: 11.894 
 
 Surface and Volume Properties
  Accessible surface: 415.895  Positive charged surface: 120.782  Negative charged surface: 295.113  Volume: 197.25
  Hydrophobic surface: 263.024  Hydrophilic surface: 152.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03914425
SIAL-ZINC02546562