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PUBCHEM-ZINC02532222

 MMsINC code: MMs02895736
Type: Neutral
Formula: C28H19BrN2O5
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc
1
InChI:   InChI=1/C28H19BrN2O5/c29-23-13-7-12-21(16-23)26(32)31-30-18-22-14-15-24(35-27(33)19-8-3-1-4-9-19)17-25(22)36-28(34)20-10-5-2-6-11-20/h1-18H,(H,31,32)/b30-18+

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Potential Energy
Epot(MMFF94)=167.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.373 g/mol  logS: -8.85666  SlogP: 5.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388451  Sterimol/B1: 3.30872  Sterimol/B2: 4.34178  Sterimol/B3: 6.08125
  Sterimol/B4: 6.84143  Sterimol/L: 22.5674 
 
 Surface and Volume Properties
  Accessible surface: 804.432  Positive charged surface: 394.719  Negative charged surface: 409.713  Volume: 460.875
  Hydrophobic surface: 705.05  Hydrophilic surface: 99.382
 
 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.