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PUBCHEM-ZINC02506259

 MMsINC code: MMs02890287
Type: Neutral
Formula: C25H20Br2N2O5
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OC(=O)c2ccc(OC)cc2)c(OCC=C)cc1
InChI:   InChI=1/C25H20Br2N2O5/c1-3-12-33-23-11-7-19(27)14-21(23)24(30)29-28-15-17-13-18(26)6-10-22(17)34-25(31)16-4-8-20(32-2)9-5-16/h3-11,13-15H,1,12H2,2H3,(H,29,30)/b28-15+

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Potential Energy
Epot(MMFF94)=160.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.252 g/mol  logS: -8.42998  SlogP: 5.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112346  Sterimol/B1: 2.1661  Sterimol/B2: 4.54627  Sterimol/B3: 4.84802
  Sterimol/B4: 12.4286  Sterimol/L: 18.108 
 
 Surface and Volume Properties
  Accessible surface: 761.591  Positive charged surface: 358.503  Negative charged surface: 403.088  Volume: 466.5
  Hydrophobic surface: 632.564  Hydrophilic surface: 129.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.