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PUBCHEM-ZINC03797914

 MMsINC code: MMs03076500
Type: Ionized
Formula: C12H10Cl3N2O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H10Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-19H,3H2/q-1/t8-,9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.902 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: 0.070789  Sterimol/B1: 3.25159  Sterimol/B2: 3.51189  Sterimol/B3: 3.55352
  Sterimol/B4: 5.90686  Sterimol/L: 14.7289 
 
 Surface and Volume Properties
  Accessible surface: 485.791  Positive charged surface: 182.62  Negative charged surface: 303.171  Volume: 265.125
  Hydrophobic surface: 340.104  Hydrophilic surface: 145.687
 
 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:


MMs03076499
PUBCHEM-ZINC03797914