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PUBCHEM-ZINC05528010

 MMsINC code: MMs03298556
Type: Neutral
Formula: C8H12Cl3NO
SMILES:   ClC(Cl)(Cl)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C8H12Cl3NO/c1-6-3-2-4-12(5-6)7(13)8(9,10)11/h6H,2-5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=58.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.549 g/mol  logS: -3.0208  SlogP: 3.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142571  Sterimol/B1: 3.16482  Sterimol/B2: 3.41394  Sterimol/B3: 3.5091
  Sterimol/B4: 5.20231  Sterimol/L: 11.65 
 
 Surface and Volume Properties
  Accessible surface: 393.3  Positive charged surface: 180.765  Negative charged surface: 212.535  Volume: 199.25
  Hydrophobic surface: 187.723  Hydrophilic surface: 205.577
 
 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.