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PUBCHEM-ZINC05932741

 MMsINC code: MMs03450666
Type: Ionized
Formula: C12H10Cl3N2O4-
SMILES:   Clc1cc(Cl)cc2n(C3OC(CO)C(O)C3[O-])c(Cl)nc12
InChI:   InChI=1/C12H10Cl3N2O4/c13-4-1-5(14)8-6(2-4)17(12(15)16-8)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-19H,3H2/q-1/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.581 g/mol  logS: -4.13931  SlogP: 2.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704672  Sterimol/B1: 2.64239  Sterimol/B2: 3.6085  Sterimol/B3: 4.0666
  Sterimol/B4: 5.94205  Sterimol/L: 13.5451 
 
 Surface and Volume Properties
  Accessible surface: 485.828  Positive charged surface: 180.161  Negative charged surface: 305.667  Volume: 267.75
  Hydrophobic surface: 344.767  Hydrophilic surface: 141.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03450665
PUBCHEM-ZINC05932741