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IFLAB-ZINC01916966

 MMsINC code: MMs01988136
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1ccc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C(C)C)cc1
InChI:   InChI=1/C21H19ClN2O5/c1-12(2)18(24-19(26)15-5-3-4-6-16(15)20(24)27)21(28)29-11-17(25)23-14-9-7-13(22)8-10-14/h3-10,12,18H,11H2,1-2H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.80437  SlogP: 3.1425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478133  Sterimol/B1: 2.1924  Sterimol/B2: 2.93584  Sterimol/B3: 4.90028
  Sterimol/B4: 6.77002  Sterimol/L: 21.3894 
 
 Surface and Volume Properties
  Accessible surface: 670.911  Positive charged surface: 347.069  Negative charged surface: 323.841  Volume: 370
  Hydrophobic surface: 512.551  Hydrophilic surface: 158.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.