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MAYBRIDGE-ZINC00138162

 MMsINC code: MMs02138807
Type: Neutral
Formula: C14H7Cl2F2NO3
SMILES:   Clc1cc(Cl)cc(\C=N\c2ccc(F)c(C(O)=O)c2F)c1O
InChI:   InChI=1/C14H7Cl2F2NO3/c15-7-3-6(13(20)8(16)4-7)5-19-10-2-1-9(17)11(12(10)18)14(21)22/h1-5,20H,(H,21,22)/b19-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.116 g/mol  logS: -4.97561  SlogP: 4.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060863  Sterimol/B1: 2.40045  Sterimol/B2: 2.86601  Sterimol/B3: 4.31848
  Sterimol/B4: 6.2942  Sterimol/L: 14.9996 
 
 Surface and Volume Properties
  Accessible surface: 529.555  Positive charged surface: 207.867  Negative charged surface: 321.688  Volume: 265.25
  Hydrophobic surface: 391.891  Hydrophilic surface: 137.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02138808
MAYBRIDGE-ZINC00138162