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CHEMSTAR-ZINC01896630

 MMsINC code: MMs01079569
Type: Neutral
Formula: C26H18Br2N2O3
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1ccc(NC(=O)C
)cc1
InChI:   InChI=1/C26H18Br2N2O3/c1-14(31)29-15-10-12-16(13-11-15)30-23(32)21-22(24(30)33)26(28)18-7-3-2-6-17(18)25(21,27)19-8-4-5-9-20(19)26/h2-13,21-22H,1H3,(H,29,31)/t21-,22-,25-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=226.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.249 g/mol  logS: -7.7072  SlogP: 5.6778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1116  Sterimol/B1: 4.20632  Sterimol/B2: 5.01175  Sterimol/B3: 5.90065
  Sterimol/B4: 6.34388  Sterimol/L: 18.4338 
 
 Surface and Volume Properties
  Accessible surface: 678.449  Positive charged surface: 302.557  Negative charged surface: 375.892  Volume: 429.5
  Hydrophobic surface: 469.54  Hydrophilic surface: 208.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.