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OAKWOOD-ZINC02732146

 MMsINC code: MMs02547862
Type: Neutral
Formula: C13H9ClF4N2O2
SMILES:   Clc1c(n(nc1C(F)F)Cc1cc(ccc1)C(O)=O)C(F)F
InChI:   InChI=1/C13H9ClF4N2O2/c14-8-9(11(15)16)19-20(10(8)12(17)18)5-6-2-1-3-7(4-6)13(21)22/h1-4,11-12H,5H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.672 g/mol  logS: -3.4957  SlogP: 4.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11423  Sterimol/B1: 2.61472  Sterimol/B2: 2.83394  Sterimol/B3: 4.75281
  Sterimol/B4: 6.89576  Sterimol/L: 13.3763 
 
 Surface and Volume Properties
  Accessible surface: 492.377  Positive charged surface: 209.448  Negative charged surface: 282.929  Volume: 252.25
  Hydrophobic surface: 241.972  Hydrophilic surface: 250.405
 
 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


MMs02547863
OAKWOOD-ZINC02732146