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CHEMSTAR-ZINC04015830

 MMsINC code: MMs01087119
Type: Neutral
Formula: C24H15Br2NO2
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1ccccc1
InChI:   InChI=1/C24H15Br2NO2/c25-23-15-10-4-5-11-16(15)24(26,18-13-7-6-12-17(18)23)20-19(23)21(28)27(22(20)29)14-8-2-1-3-9-14/h1-13,19-20H/t19-,20-,23-,24+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.197 g/mol  logS: -7.49775  SlogP: 5.7194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21054  Sterimol/B1: 3.89898  Sterimol/B2: 5.36255  Sterimol/B3: 5.48183
  Sterimol/B4: 6.53331  Sterimol/L: 15.5867 
 
 Surface and Volume Properties
  Accessible surface: 601.848  Positive charged surface: 241.261  Negative charged surface: 360.587  Volume: 382.875
  Hydrophobic surface: 445.355  Hydrophilic surface: 156.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.