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PUBCHEM-ZINC06072481

 MMsINC code: MMs03525320
Type: Neutral
Formula: C2H4Cl3NO
SMILES:   ClC(Cl)(Cl)C(O)N
InChI:   InChI=1/C2H4Cl3NO/c3-2(4,5)1(6)7/h1,7H,6H2/t1-/m1/s1

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Potential Energy
Epot(MMFF94)=25.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.419 g/mol  logS: -1.36785  SlogP: 1.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43706  Sterimol/B1: 2.55944  Sterimol/B2: 3.42929  Sterimol/B3: 3.55919
  Sterimol/B4: 4.28859  Sterimol/L: 7.23913 
 
 Surface and Volume Properties
  Accessible surface: 283.876  Positive charged surface: 85.6773  Negative charged surface: 198.198  Volume: 112.5
  Hydrophobic surface: 17.3181  Hydrophilic surface: 266.5579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.