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ENAMINE-ZINC02635916

 MMsINC code: MMs01265553
Type: Neutral
Formula: C24H21BrN2O5
SMILES:   Brc1ccc(cc1)C(=O)NCC(OC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C)=O
InChI:   InChI=1/C24H21BrN2O5/c1-16(31-22(28)15-26-24(30)17-7-9-18(25)10-8-17)23(29)27-19-11-13-21(14-12-19)32-20-5-3-2-4-6-20/h2-14,16H,15H2,1H3,(H,26,30)(H,27,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.345 g/mol  logS: -7.13592  SlogP: 4.5416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023019  Sterimol/B1: 2.21257  Sterimol/B2: 2.87634  Sterimol/B3: 5.30399
  Sterimol/B4: 6.97693  Sterimol/L: 25.707 
 
 Surface and Volume Properties
  Accessible surface: 788.049  Positive charged surface: 398.776  Negative charged surface: 389.273  Volume: 424.25
  Hydrophobic surface: 645.957  Hydrophilic surface: 142.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.