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PUBCHEM-ZINC00384931

 MMsINC code: MMs02669288
Type: Neutral
Formula: C13H11ClN2O4
SMILES:   Clc1nc(Oc2ccccc2C(OC)=O)nc(OC)c1
InChI:   InChI=1/C13H11ClN2O4/c1-18-11-7-10(14)15-13(16-11)20-9-6-4-3-5-8(9)12(17)19-2/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.694 g/mol  logS: -4.46111  SlogP: 2.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167169  Sterimol/B1: 1.98408  Sterimol/B2: 5.42943  Sterimol/B3: 5.65253
  Sterimol/B4: 7.05803  Sterimol/L: 13.579 
 
 Surface and Volume Properties
  Accessible surface: 515.382  Positive charged surface: 320.887  Negative charged surface: 194.495  Volume: 253.625
  Hydrophobic surface: 453.789  Hydrophilic surface: 61.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.