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OAKWOOD-ZINC02549574

 MMsINC code: MMs02545867
Type: Ionized
Formula: C13H9F4N2O2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6994 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: 0.148014  Sterimol/B1: 3.60513  Sterimol/B2: 3.78055  Sterimol/B3: 3.8653
  Sterimol/B4: 6.29884  Sterimol/L: 12.7286 
 
 Surface and Volume Properties
  Accessible surface: 469.872  Positive charged surface: 190.892  Negative charged surface: 278.98  Volume: 238.75
  Hydrophobic surface: 215.298  Hydrophilic surface: 254.574
 
 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:


MMs02545866
OAKWOOD-ZINC02549574