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AURORAFEINCHEMIE-ZINC05289440

 MMsINC code: MMs00473501
Type: Neutral
Formula: C20H20ClN3O5
SMILES:   Clc1ncccc1NC(=O)COC(=O)C(NC(=O)\C=C\c1ccc(OC)cc1)C
InChI:   InChI=1/C20H20ClN3O5/c1-13(23-17(25)10-7-14-5-8-15(28-2)9-6-14)20(27)29-12-18(26)24-16-4-3-11-22-19(16)21/h3-11,13H,12H2,1-2H3,(H,23,25)(H,24,26)/b10-7+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.849 g/mol  logS: -4.60643  SlogP: 2.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152614  Sterimol/B1: 2.29944  Sterimol/B2: 2.41529  Sterimol/B3: 4.86392
  Sterimol/B4: 7.23529  Sterimol/L: 24.7042 
 
 Surface and Volume Properties
  Accessible surface: 728.615  Positive charged surface: 430.833  Negative charged surface: 297.781  Volume: 378.125
  Hydrophobic surface: 557.505  Hydrophilic surface: 171.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.