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PUBCHEM-ZINC06072482

 MMsINC code: MMs03525321
Type: Neutral
Formula: C2H3Cl3O
SMILES:   ClC(O)C(Cl)Cl
InChI:   InChI=1/C2H3Cl3O/c3-1(4)2(5)6/h1-2,6H/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.404 g/mol  logS: -1.4453  SlogP: 2.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353553  Sterimol/B1: 2.38642  Sterimol/B2: 3.02572  Sterimol/B3: 3.54333
  Sterimol/B4: 3.57113  Sterimol/L: 7.85057 
 
 Surface and Volume Properties
  Accessible surface: 268.187  Positive charged surface: 71.9001  Negative charged surface: 196.287  Volume: 101
  Hydrophobic surface: 38.596  Hydrophilic surface: 229.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.