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MAYBRIDGE-ZINC01031642

 MMsINC code: MMs02149620
Type: Neutral
Formula: C14H13Cl3N2O4
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1ncc(C(OC)=O)c1C(OC)OC
InChI:   InChI=1/C14H13Cl3N2O4/c1-21-13(20)8-6-18-19(11(8)14(22-2)23-3)12-9(16)4-7(15)5-10(12)17/h4-6,14H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.627 g/mol  logS: -4.41588  SlogP: 4.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12466  Sterimol/B1: 1.969  Sterimol/B2: 4.06343  Sterimol/B3: 4.89849
  Sterimol/B4: 7.94392  Sterimol/L: 15.939 
 
 Surface and Volume Properties
  Accessible surface: 539.952  Positive charged surface: 314.055  Negative charged surface: 225.898  Volume: 304.5
  Hydrophobic surface: 498.81  Hydrophilic surface: 41.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.