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PUBCHEM-ZINC02141128

 MMsINC code: MMs02876023
Type: Neutral
Formula: C5H8Cl3NO3
SMILES:   ClC(Cl)(Cl)C(OC)NC(OC)=O
InChI:   InChI=1/C5H8Cl3NO3/c1-11-3(5(6,7)8)9-4(10)12-2/h3H,1-2H3,(H,9,10)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.482 g/mol  logS: -2.27106  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120196  Sterimol/B1: 2.34139  Sterimol/B2: 3.14212  Sterimol/B3: 3.54741
  Sterimol/B4: 7.03199  Sterimol/L: 11.7079 
 
 Surface and Volume Properties
  Accessible surface: 389.425  Positive charged surface: 191.726  Negative charged surface: 197.699  Volume: 179.25
  Hydrophobic surface: 173.933  Hydrophilic surface: 215.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.