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PUBCHEM-ZINC02242604

 MMsINC code: MMs02884504
Type: Neutral
Formula: C3H3Cl3O
SMILES:   ClC(C(Cl)=O)CCl
InChI:   InChI=1/C3H3Cl3O/c4-1-2(5)3(6)7/h2H,1H2/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.415 g/mol  logS: -2.27369  SlogP: 2.2834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.274792  Sterimol/B1: 2.41338  Sterimol/B2: 2.73157  Sterimol/B3: 3.4819
  Sterimol/B4: 4.16548  Sterimol/L: 9.48241 
 
 Surface and Volume Properties
  Accessible surface: 289.004  Positive charged surface: 59.9866  Negative charged surface: 229.017  Volume: 113.25
  Hydrophobic surface: 54.2531  Hydrophilic surface: 234.7509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.