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PUBCHEM-ZINC03797914

 MMsINC code: MMs03076499
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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Potential Energy
Epot(MMFF94)=80.783 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: 0.0925442  Sterimol/B1: 3.15033  Sterimol/B2: 3.51635  Sterimol/B3: 3.79463
  Sterimol/B4: 5.58424  Sterimol/L: 14.8511 
 
 Surface and Volume Properties
  Accessible surface: 511.173  Positive charged surface: 234.622  Negative charged surface: 276.551  Volume: 269.625
  Hydrophobic surface: 329.414  Hydrophilic surface: 181.759
 
 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


MMs03076500
PUBCHEM-ZINC03797914