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PUBCHEM-ZINC05178377

 MMsINC code: MMs03220814
Type: Neutral
Formula: C5H3Cl3O3
SMILES:   ClC(Cl)(Cl)\C=C/C(=O)C(O)=O
InChI:   InChI=1/C5H3Cl3O3/c6-5(7,8)2-1-3(9)4(10)11/h1-2H,(H,10,11)/b2-1+

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Potential Energy
Epot(MMFF94)=35.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.435 g/mol  logS: -2.83131  SlogP: 1.9864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498239  Sterimol/B1: 3.51633  Sterimol/B2: 3.51685  Sterimol/B3: 3.65869
  Sterimol/B4: 3.84618  Sterimol/L: 11.2886 
 
 Surface and Volume Properties
  Accessible surface: 354.659  Positive charged surface: 77.5165  Negative charged surface: 277.142  Volume: 152.5
  Hydrophobic surface: 26.5975  Hydrophilic surface: 328.0615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03220815
PUBCHEM-ZINC05178377