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PUBCHEM-ZINC06072497

 MMsINC code: MMs03525338
Type: Neutral
Formula: C3HCl3O
SMILES:   ClC1(Cl)C(=O)C1Cl
InChI:   InChI=1/C3HCl3O/c4-1-2(7)3(1,5)6/h1H/t1-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.399 g/mol  logS: -2.42253  SlogP: 2.1902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.622203  Sterimol/B1: 2.66133  Sterimol/B2: 3.46122  Sterimol/B3: 3.83545
  Sterimol/B4: 3.85938  Sterimol/L: 8.16194 
 
 Surface and Volume Properties
  Accessible surface: 276.256  Positive charged surface: 43.4183  Negative charged surface: 232.838  Volume: 107.5
  Hydrophobic surface: 26.3961  Hydrophilic surface: 249.8599
 
 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.