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CHEMSTAR-ZINC03216096

 MMsINC code: MMs01085493
Type: Neutral
Formula: C26H23Br2NO4
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(CC(OC1CCCCC1)=O)C3
=O
InChI:   InChI=1/C26H23Br2NO4/c27-25-16-10-4-5-11-17(16)26(28,19-13-7-6-12-18(19)25)22-21(25)23(31)29(24(22)32)14-20(30)33-15-8-2-1-3-9-15/h4-7,10-13,15,21-22H,1-3,8-9,14H2/t21-,22-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.281 g/mol  logS: -7.5532  SlogP: 5.3907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967548  Sterimol/B1: 3.11078  Sterimol/B2: 5.05861  Sterimol/B3: 5.90917
  Sterimol/B4: 7.59705  Sterimol/L: 18.4658 
 
 Surface and Volume Properties
  Accessible surface: 713.297  Positive charged surface: 370.458  Negative charged surface: 342.839  Volume: 444.625
  Hydrophobic surface: 513.063  Hydrophilic surface: 200.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.