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NCID-ZINC01733174

 MMsINC code: MMs02355706
Type: Neutral
Formula: C5H8Cl3NO2
SMILES:   ClC(Cl)(Cl)CNC(OCC)=O
InChI:   InChI=1/C5H8Cl3NO2/c1-2-11-4(10)9-3-5(6,7)8/h2-3H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.483 g/mol  logS: -2.5749  SlogP: 2.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558761  Sterimol/B1: 2.97605  Sterimol/B2: 3.51565  Sterimol/B3: 3.51653
  Sterimol/B4: 3.88911  Sterimol/L: 13.1896 
 
 Surface and Volume Properties
  Accessible surface: 390.381  Positive charged surface: 162.512  Negative charged surface: 227.869  Volume: 168.875
  Hydrophobic surface: 136.181  Hydrophilic surface: 254.2
 
 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.