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PEAKDALE-ZINC01496740

 MMsINC code: MMs02610121
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1cccc(Oc2nc(OC)cc(OC)n2)c1C(OCc1ccccc1)=O
InChI:   InChI=1/C20H17ClN2O5/c1-25-16-11-17(26-2)23-20(22-16)28-15-10-6-9-14(21)18(15)19(24)27-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -6.27939  SlogP: 4.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330584  Sterimol/B1: 2.45425  Sterimol/B2: 5.47635  Sterimol/B3: 7.5011
  Sterimol/B4: 8.02057  Sterimol/L: 14.1323 
 
 Surface and Volume Properties
  Accessible surface: 617.758  Positive charged surface: 376.968  Negative charged surface: 240.79  Volume: 358.875
  Hydrophobic surface: 544.016  Hydrophilic surface: 73.742
 
 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.