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PUBCHEM-ZINC04302937

 MMsINC code: MMs03112463
Type: Neutral
Formula: C28H17BrCl2N2O5
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1OC(=O)c1c
cc(Cl)cc1
InChI:   InChI=1/C28H17BrCl2N2O5/c29-21-3-1-2-19(14-21)26(34)33-32-16-20-8-13-24(37-27(35)17-4-9-22(30)10-5-17)15-25(20)38-28(36)18-6-11-23(31)12-7-18/h1-16H,(H,33,34)/b32-16+

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Potential Energy
Epot(MMFF94)=167.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 612.263 g/mol  logS: -10.3252  SlogP: 6.9582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347128  Sterimol/B1: 3.62902  Sterimol/B2: 3.85887  Sterimol/B3: 6.15204
  Sterimol/B4: 7.88758  Sterimol/L: 23.6846 
 
 Surface and Volume Properties
  Accessible surface: 847.227  Positive charged surface: 350.426  Negative charged surface: 496.801  Volume: 493.375
  Hydrophobic surface: 751.672  Hydrophilic surface: 95.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.