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PEAKDALE-ZINC01496385

 MMsINC code: MMs02609992
Type: Neutral
Formula: C14H13ClN2O5
SMILES:   Clc1cccc(Oc2nc(OC)nc(OC)c2)c1C(OC)=O
InChI:   InChI=1/C14H13ClN2O5/c1-19-10-7-11(17-14(16-10)21-3)22-9-6-4-5-8(15)12(9)13(18)20-2/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.72 g/mol  logS: -4.51149  SlogP: 2.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216511  Sterimol/B1: 3.28694  Sterimol/B2: 4.98274  Sterimol/B3: 5.23801
  Sterimol/B4: 5.91941  Sterimol/L: 13.967 
 
 Surface and Volume Properties
  Accessible surface: 543.066  Positive charged surface: 359.72  Negative charged surface: 183.347  Volume: 278.875
  Hydrophobic surface: 465.55  Hydrophilic surface: 77.516
 
 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.