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PUBCHEM-ZINC00450139

 MMsINC code: MMs02686011
Type: Neutral
Formula: C8H12Cl3NO
SMILES:   ClC(Cl)(Cl)C(=O)N1CCCCC1C
InChI:   InChI=1/C8H12Cl3NO/c1-6-4-2-3-5-12(6)7(13)8(9,10)11/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.549 g/mol  logS: -3.14624  SlogP: 3.1775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193569  Sterimol/B1: 2.16338  Sterimol/B2: 3.44837  Sterimol/B3: 3.46057
  Sterimol/B4: 6.73174  Sterimol/L: 10.8827 
 
 Surface and Volume Properties
  Accessible surface: 388.095  Positive charged surface: 180.585  Negative charged surface: 207.51  Volume: 198
  Hydrophobic surface: 196.136  Hydrophilic surface: 191.959
 
 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.