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NCID-ZINC04726941

 MMsINC code: MMs02398716
Type: Neutral
Formula: C6HCl4NO3
SMILES:   Clc1c([N+](=O)[O-])c(Cl)c(Cl)c(O)c1Cl
InChI:   InChI=1/C6HCl4NO3/c7-1-3(9)6(12)4(10)2(8)5(1)11(13)14/h12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.89 g/mol  logS: -4.75032  SlogP: 3.914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437051  Sterimol/B1: 2.75499  Sterimol/B2: 2.9722  Sterimol/B3: 4.74922
  Sterimol/B4: 4.75031  Sterimol/L: 9.85411 
 
 Surface and Volume Properties
  Accessible surface: 375.749  Positive charged surface: 63.8042  Negative charged surface: 311.945  Volume: 176.5
  Hydrophobic surface: 261.469  Hydrophilic surface: 114.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.