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ENAMINE-ZINC00254992

 MMsINC code: MMs01227719
Type: Neutral
Formula: C8H12Cl3NO
SMILES:   ClC(Cl)(Cl)C(=O)NC1CCCCC1
InChI:   InChI=1/C8H12Cl3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.549 g/mol  logS: -3.64201  SlogP: 3.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120929  Sterimol/B1: 3.36755  Sterimol/B2: 3.55893  Sterimol/B3: 3.58162
  Sterimol/B4: 3.97343  Sterimol/L: 12.3699 
 
 Surface and Volume Properties
  Accessible surface: 415.352  Positive charged surface: 183.28  Negative charged surface: 232.072  Volume: 201.625
  Hydrophobic surface: 208.971  Hydrophilic surface: 206.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.