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NCID-ZINC01599562

 MMsINC code: MMs02252826
Type: Neutral
Formula: C14H7Cl5N2O6
SMILES:   Clc1cc(C(C(Cl)(Cl)Cl)c2cc(Cl)cc([N+](=O)[O-])c2O)c(O)c([N+](
=O)[O-])c1
InChI:   InChI=1/C14H7Cl5N2O6/c15-5-1-7(12(22)9(3-5)20(24)25)11(14(17,18)19)8-2-6(16)4-10(13(8)23)21(26)27/h1-4,11,22-23H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.483 g/mol  logS: -7.79527  SlogP: 6.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224747  Sterimol/B1: 3.5383  Sterimol/B2: 3.92975  Sterimol/B3: 5.7686
  Sterimol/B4: 6.15543  Sterimol/L: 14.1042 
 
 Surface and Volume Properties
  Accessible surface: 566.831  Positive charged surface: 103.402  Negative charged surface: 463.429  Volume: 325.25
  Hydrophobic surface: 229.07  Hydrophilic surface: 337.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.