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OAKWOOD-ZINC02549574

 MMsINC code: MMs02545866
Type: Neutral
Formula: C13H10F4N2O2
SMILES:   FC(F)c1n(nc(c1)C(F)F)Cc1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H10F4N2O2/c14-11(15)9-5-10(12(16)17)19(18-9)6-7-2-1-3-8(4-7)13(20)21/h1-5,11-12H,6H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.227 g/mol  logS: -2.76141  SlogP: 3.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112044  Sterimol/B1: 2.12766  Sterimol/B2: 2.64371  Sterimol/B3: 4.72652
  Sterimol/B4: 6.84624  Sterimol/L: 13.1667 
 
 Surface and Volume Properties
  Accessible surface: 480.056  Positive charged surface: 220.26  Negative charged surface: 259.795  Volume: 238
  Hydrophobic surface: 214.841  Hydrophilic surface: 265.215
 
 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


MMs02545867
OAKWOOD-ZINC02549574