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CHEMBLOCK-ZINC00112247

 MMsINC code: MMs00499684
Type: Neutral
Formula: C8H6ClNO5
SMILES:   Clc1cc([N+](=O)[O-])c(OCC(O)=O)cc1
InChI:   InChI=1/C8H6ClNO5/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.591 g/mol  logS: -2.95562  SlogP: 1.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107495  Sterimol/B1: 2.37466  Sterimol/B2: 2.37545  Sterimol/B3: 2.54377
  Sterimol/B4: 6.78072  Sterimol/L: 13.2344 
 
 Surface and Volume Properties
  Accessible surface: 391.633  Positive charged surface: 157.772  Negative charged surface: 233.861  Volume: 176.125
  Hydrophobic surface: 214.433  Hydrophilic surface: 177.2
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00499685
CHEMBLOCK-ZINC00112247