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NCID-ZINC05883468

 MMsINC code: MMs02509490
Type: Neutral
Formula: C28H18Br2N2O4
SMILES:   BrC12C3C(C(Br)(C4C1C(=O)N(C4=O)c1ccccc1)c1c2cccc1)C(=O)N(C3=
O)c1ccccc1
InChI:   InChI=1/C28H18Br2N2O4/c29-27-17-13-7-8-14-18(17)28(30,20-19(27)23(33)31(24(20)34)15-9-3-1-4-10-15)22-21(27)25(35)32(26(22)36)16-11-5-2-6-12-16/h1-14,19-22H/t19-,20-,21-,22+,27-,28+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.27 g/mol  logS: -7.69584  SlogP: 5.1288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212138  Sterimol/B1: 5.24201  Sterimol/B2: 5.65516  Sterimol/B3: 5.99202
  Sterimol/B4: 8.25288  Sterimol/L: 13.9807 
 
 Surface and Volume Properties
  Accessible surface: 692.803  Positive charged surface: 292.632  Negative charged surface: 400.171  Volume: 454
  Hydrophobic surface: 500.613  Hydrophilic surface: 192.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.