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PUBCHEM-ZINC02041385

 MMsINC code: MMs02863152
Type: Neutral
Formula: C7H3Cl3O2
SMILES:   Clc1c(Cl)c(Cl)ccc1C(O)=O
InChI:   InChI=1/C7H3Cl3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.458 g/mol  logS: -3.55715  SlogP: 3.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.53968e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 2.69294
  Sterimol/B4: 6.0535  Sterimol/L: 11.0542 
 
 Surface and Volume Properties
  Accessible surface: 346.938  Positive charged surface: 108.102  Negative charged surface: 238.836  Volume: 162.125
  Hydrophobic surface: 261.189  Hydrophilic surface: 85.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02863153
PUBCHEM-ZINC02041385