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PUBCHEM-ZINC02028785

 MMsINC code: MMs02858238
Type: Neutral
Formula: C9H15Cl3N2O4
SMILES:   ClC(Cl)(Cl)COC(=O)NCCCCC(N)C(O)=O
InChI:   InChI=1/C9H15Cl3N2O4/c10-9(11,12)5-18-8(17)14-4-2-1-3-6(13)7(15)16/h6H,1-5,13H2,(H,14,17)(H,15,16)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.588 g/mol  logS: -2.5402  SlogP: 2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344559  Sterimol/B1: 2.59426  Sterimol/B2: 3.19618  Sterimol/B3: 4.41944
  Sterimol/B4: 4.62565  Sterimol/L: 18.2018 
 
 Surface and Volume Properties
  Accessible surface: 547.692  Positive charged surface: 269.797  Negative charged surface: 277.894  Volume: 258.125
  Hydrophobic surface: 164.051  Hydrophilic surface: 383.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.