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PUBCHEM-ZINC02041383

 MMsINC code: MMs02863150
Type: Ionized
Formula: C7H2Cl3O2-
SMILES:   Clc1c(Cl)cc(cc1Cl)C(=O)[O-]
InChI:   InChI=1/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.45 g/mol  logS: -3.8176  SlogP: 2.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28924e-08  Sterimol/B1: 2.09713  Sterimol/B2: 2.09741  Sterimol/B3: 3.58819
  Sterimol/B4: 5.99745  Sterimol/L: 10.5062 
 
 Surface and Volume Properties
  Accessible surface: 349.825  Positive charged surface: 67.174  Negative charged surface: 282.651  Volume: 161.25
  Hydrophobic surface: 261.296  Hydrophilic surface: 88.529
 
 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:


MMs02863149
PUBCHEM-ZINC02041383