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PUBCHEM-ZINC02509791

 MMsINC code: MMs02890875
Type: Neutral
Formula: C8H6ClNO3
SMILES:   ClC(=O)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C8H6ClNO3/c1-5-2-3-6(10(12)13)4-7(5)8(9)11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.593 g/mol  logS: -3.77518  SlogP: 2.28222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0176822  Sterimol/B1: 2.17338  Sterimol/B2: 2.50549  Sterimol/B3: 3.29244
  Sterimol/B4: 6.37589  Sterimol/L: 10.2477 
 
 Surface and Volume Properties
  Accessible surface: 351.588  Positive charged surface: 116.197  Negative charged surface: 235.39  Volume: 160.875
  Hydrophobic surface: 171.399  Hydrophilic surface: 180.189
 
 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.