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ENAMINE-ZINC05111375

 MMsINC code: MMs01587512
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1cc(C2=NN(C(=O)C)C(C2)c2ccc(OC(=O)C)cc2)c(OC(=O)C)cc1
InChI:   InChI=1/C21H19ClN2O5/c1-12(25)24-20(15-4-7-17(8-5-15)28-13(2)26)11-19(23-24)18-10-16(22)6-9-21(18)29-14(3)27/h4-10,20H,11H2,1-3H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.21041  SlogP: 3.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08624  Sterimol/B1: 2.43026  Sterimol/B2: 3.64194  Sterimol/B3: 4.19708
  Sterimol/B4: 10.513  Sterimol/L: 17.428 
 
 Surface and Volume Properties
  Accessible surface: 654.478  Positive charged surface: 336.214  Negative charged surface: 318.264  Volume: 371.25
  Hydrophobic surface: 541.071  Hydrophilic surface: 113.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.