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PHARMEK-ZINC01262727

 MMsINC code: MMs02619526
Type: Ionized
Formula: C14H6Cl4NO3-
SMILES:   Clc1c(cccc1Cl)C(=O)Nc1c(cc(Cl)cc1Cl)C(=O)[O-]
InChI:   InChI=1/C14H7Cl4NO3/c15-6-4-8(14(21)22)12(10(17)5-6)19-13(20)7-2-1-3-9(16)11(7)18/h1-5H,(H,19,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.018 g/mol  logS: -6.52188  SlogP: 3.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838051  Sterimol/B1: 2.36098  Sterimol/B2: 4.35386  Sterimol/B3: 5.58998
  Sterimol/B4: 5.75485  Sterimol/L: 15.9649 
 
 Surface and Volume Properties
  Accessible surface: 528.877  Positive charged surface: 142.879  Negative charged surface: 385.998  Volume: 285.5
  Hydrophobic surface: 436.118  Hydrophilic surface: 92.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02619525
PHARMEK-ZINC01262727