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NCID-ZINC01615451

 MMsINC code: MMs02265107
Type: Neutral
Formula: C10H4Cl6N2O6
SMILES:   ClC(Cl)(Cl)C1OC(Oc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cl)(C
l)Cl
InChI:   InChI=1/C10H4Cl6N2O6/c11-9(12,13)7-4-1-3(17(19)20)2-5(18(21)22)6(4)23-8(24-7)10(14,15)16/h1-2,7-8H/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.868 g/mol  logS: -7.97701  SlogP: 5.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811902  Sterimol/B1: 2.76112  Sterimol/B2: 4.49881  Sterimol/B3: 5.04474
  Sterimol/B4: 6.74149  Sterimol/L: 13.7155 
 
 Surface and Volume Properties
  Accessible surface: 525.296  Positive charged surface: 64.8835  Negative charged surface: 460.413  Volume: 293.75
  Hydrophobic surface: 78.6512  Hydrophilic surface: 446.6448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.