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ACROSORGANICS-ZINC01586537

 MMsINC code: MMs00009558
Type: Neutral
Formula: C8H6ClNO4
SMILES:   ClCC(Oc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C8H6ClNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.592 g/mol  logS: -3.28655  SlogP: 1.739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398403  Sterimol/B1: 2.36481  Sterimol/B2: 2.475  Sterimol/B3: 3.68932
  Sterimol/B4: 5.01316  Sterimol/L: 13.2325 
 
 Surface and Volume Properties
  Accessible surface: 387.484  Positive charged surface: 148.48  Negative charged surface: 239.003  Volume: 167.125
  Hydrophobic surface: 197.62  Hydrophilic surface: 189.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.