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OAKWOOD-ZINC02732146

 MMsINC code: MMs02547863
Type: Ionized
Formula: C13H8ClF4N2O2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.664 g/mol  logS: -3.75615  SlogP: 3.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126607  Sterimol/B1: 3.5083  Sterimol/B2: 3.68083  Sterimol/B3: 4.22031
  Sterimol/B4: 6.57183  Sterimol/L: 12.7582 
 
 Surface and Volume Properties
  Accessible surface: 483.895  Positive charged surface: 181.204  Negative charged surface: 302.691  Volume: 252
  Hydrophobic surface: 241.709  Hydrophilic surface: 242.186
 
 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:


MMs02547862
OAKWOOD-ZINC02732146