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PUBCHEM-ZINC00363071

MMsINC code: MMs02663008

Type: Neutral
Formula: C13H8ClNO4
SMILES:   Clc1cc(ccc1)C(Oc1ccccc1[N+](=O)[O-])=O
InChI:   InChI=1/C13H8ClNO4/c14-10-5-3-4-9(8-10)13(16)19-12-7-2-1-6-11(12)15(17)18/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.663 g/mol  logS: -5.02346  SlogP: 3.4674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103782  Sterimol/B1: 3.56507  Sterimol/B2: 3.67695  Sterimol/B3: 4.87767
  Sterimol/B4: 5.31575  Sterimol/L: 14.1785 
 
 Surface and Volume Properties
  Accessible surface: 460.653  Positive charged surface: 178.791  Negative charged surface: 281.862  Volume: 232.5
  Hydrophobic surface: 369.046  Hydrophilic surface: 91.607
 
 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.