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CHEMBRIDGE-ZINC00312735

 MMsINC code: MMs00606823
Type: Neutral
Formula: C11H6ClNO4
SMILES:   Clc1cc(ccc1[N+](=O)[O-])-c1oc(cc1)C=O
InChI:   InChI=1/C11H6ClNO4/c12-9-5-7(1-3-10(9)13(15)16)11-4-2-8(6-14)17-11/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.625 g/mol  logS: -5.06226  SlogP: 3.3207  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.4668e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 2.79062
  Sterimol/B4: 5.70742  Sterimol/L: 13.9959 
 
 Surface and Volume Properties
  Accessible surface: 424.716  Positive charged surface: 169.482  Negative charged surface: 255.233  Volume: 201.5
  Hydrophobic surface: 278.04  Hydrophilic surface: 146.676
 
 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.