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NCID-ZINC01640246

 MMsINC code: MMs02282309
Type: Neutral
Formula: C4H6Cl3NO2
SMILES:   ClC(Cl)(Cl)COC(=O)NC
InChI:   InChI=1/C4H6Cl3NO2/c1-8-3(9)10-2-4(5,6)7/h2H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.35363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.456 g/mol  logS: -2.24769  SlogP: 2.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696763  Sterimol/B1: 3.11316  Sterimol/B2: 3.41999  Sterimol/B3: 3.51601
  Sterimol/B4: 3.51667  Sterimol/L: 11.7977 
 
 Surface and Volume Properties
  Accessible surface: 363.442  Positive charged surface: 158.271  Negative charged surface: 205.171  Volume: 150.375
  Hydrophobic surface: 117.817  Hydrophilic surface: 245.625
 
 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.