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NCID-ZINC01703821

 MMsINC code: MMs02332787
Type: Ionized
Formula: C9H5Cl4O3-
SMILES:   ClC(C(Cl)(Cl)Cl)c1cc(O)c(cc1)C(=O)[O-]
InChI:   InChI=1/C9H6Cl4O3/c10-7(9(11,12)13)4-1-2-5(8(15)16)6(14)3-4/h1-3,7,14H,(H,15,16)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.948 g/mol  logS: -4.39938  SlogP: 2.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086303  Sterimol/B1: 2.6512  Sterimol/B2: 3.78387  Sterimol/B3: 4.34291
  Sterimol/B4: 5.11897  Sterimol/L: 12.828 
 
 Surface and Volume Properties
  Accessible surface: 417.181  Positive charged surface: 92.7385  Negative charged surface: 324.442  Volume: 217
  Hydrophobic surface: 96.2145  Hydrophilic surface: 320.9665
 
 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:


MMs02332786
NCID-ZINC01703821