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NCID-ZINC01707585

 MMsINC code: MMs02335761
Type: Neutral
Formula: C12H5Cl3N2O5
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChI:   InChI=1/C12H5Cl3N2O5/c13-6-4-8(15)11(5-7(6)14)22-12-9(16(18)19)2-1-3-10(12)17(20)21/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.54 g/mol  logS: -6.95092  SlogP: 5.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22359  Sterimol/B1: 4.732  Sterimol/B2: 5.34565  Sterimol/B3: 5.34939
  Sterimol/B4: 5.58391  Sterimol/L: 12.9895 
 
 Surface and Volume Properties
  Accessible surface: 495.974  Positive charged surface: 115.179  Negative charged surface: 380.795  Volume: 261
  Hydrophobic surface: 364.553  Hydrophilic surface: 131.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.