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PUBCHEM-ZINC06220305

 MMsINC code: MMs03617799
Type: Neutral
Formula: C11H5Cl2NO4
SMILES:   Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)C(Cl)=O
InChI:   InChI=1/C11H5Cl2NO4/c12-8-5-6(14(16)17)1-2-7(8)9-3-4-10(18-9)11(13)15/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.07 g/mol  logS: -6.1823  SlogP: 3.8872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346214  Sterimol/B1: 2.45713  Sterimol/B2: 2.56059  Sterimol/B3: 3.34681
  Sterimol/B4: 5.8937  Sterimol/L: 15.0831 
 
 Surface and Volume Properties
  Accessible surface: 448.888  Positive charged surface: 127.47  Negative charged surface: 321.418  Volume: 215.625
  Hydrophobic surface: 240.571  Hydrophilic surface: 208.317
 
 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.