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NCID-ZINC01691082

 MMsINC code: MMs02323232
Type: Ionized
Formula: C5H5Cl3NO3-
SMILES:   ClC(Cl)(Cl)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C5H6Cl3NO3/c1-2(3(10)11)9-4(12)5(6,7)8/h2H,1H3,(H,9,12)(H,10,11)/p-1/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.458 g/mol  logS: -2.75437  SlogP: 0.0311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143015  Sterimol/B1: 2.38991  Sterimol/B2: 3.376  Sterimol/B3: 3.47036
  Sterimol/B4: 5.14702  Sterimol/L: 11.087 
 
 Surface and Volume Properties
  Accessible surface: 368.791  Positive charged surface: 90.778  Negative charged surface: 278.013  Volume: 165.75
  Hydrophobic surface: 66.6972  Hydrophilic surface: 302.0938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02323231
NCID-ZINC01691082