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IBS-ZINC02083267

 MMsINC code: MMs01781728
Type: Neutral
Formula: C8H11Cl3O6
SMILES:   ClC(Cl)(Cl)C1OC2C(OC(C(O)CO)C2O)O1
InChI:   InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4+,5-,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.529 g/mol  logS: -1.87774  SlogP: -0.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164208  Sterimol/B1: 3.49593  Sterimol/B2: 4.04109  Sterimol/B3: 4.42974
  Sterimol/B4: 5.64446  Sterimol/L: 12.8877 
 
 Surface and Volume Properties
  Accessible surface: 454.025  Positive charged surface: 208.177  Negative charged surface: 245.848  Volume: 223
  Hydrophobic surface: 119.586  Hydrophilic surface: 334.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.