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PUBCHEM-ZINC02041386

 MMsINC code: MMs02863155
Type: Ionized
Formula: C7HCl4O2-
SMILES:   Clc1c(Cl)c(cc(Cl)c1Cl)C(=O)[O-]
InChI:   InChI=1/C7H2Cl4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.895 g/mol  logS: -4.55189  SlogP: 2.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358371  Sterimol/B1: 2.78058  Sterimol/B2: 2.78365  Sterimol/B3: 3.54709
  Sterimol/B4: 6.01849  Sterimol/L: 10.502 
 
 Surface and Volume Properties
  Accessible surface: 369.312  Positive charged surface: 54.7242  Negative charged surface: 314.588  Volume: 175
  Hydrophobic surface: 286.094  Hydrophilic surface: 83.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02863154
PUBCHEM-ZINC02041386