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PUBCHEM-ZINC05932789

 MMsINC code: MMs03450725
Type: Neutral
Formula: C12H11Cl3N2O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H11Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.589 g/mol  logS: -4.06779  SlogP: 1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1469  Sterimol/B1: 3.37215  Sterimol/B2: 3.75338  Sterimol/B3: 5.68266
  Sterimol/B4: 6.09108  Sterimol/L: 11.9189 
 
 Surface and Volume Properties
  Accessible surface: 486.538  Positive charged surface: 229.575  Negative charged surface: 256.963  Volume: 266.625
  Hydrophobic surface: 329.208  Hydrophilic surface: 157.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03450726
PUBCHEM-ZINC05932789