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OAKWOOD-ZINC02549570

 MMsINC code: MMs02545865
Type: Ionized
Formula: C13H9F4N2O2-
SMILES:   FC(F)c1n(nc(c1)C(F)F)Cc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H10F4N2O2/c14-11(15)9-5-10(12(16)17)19(18-9)6-7-1-3-8(4-2-7)13(20)21/h1-5,11-12H,6H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.219 g/mol  logS: -3.02186  SlogP: 2.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161872  Sterimol/B1: 3.20113  Sterimol/B2: 3.8192  Sterimol/B3: 4.03556
  Sterimol/B4: 6.16367  Sterimol/L: 12.353 
 
 Surface and Volume Properties
  Accessible surface: 476.657  Positive charged surface: 186.378  Negative charged surface: 290.278  Volume: 237.375
  Hydrophobic surface: 214.896  Hydrophilic surface: 261.761
 
 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:


MMs02545864
OAKWOOD-ZINC02549570