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CHEMSTAR-ZINC04179574

 MMsINC code: MMs01110380
Type: Neutral
Formula: C26H14BrCl2NO5
SMILES:   Brc1ccc(cc1)C1OC2(C3C1C(=O)N(c1cccc(Cl)c1Cl)C3=O)C(=O)c1c(cc
cc1)C2=O
InChI:   InChI=1/C26H14BrCl2NO5/c27-13-10-8-12(9-11-13)21-18-19(25(34)30(24(18)33)17-7-3-6-16(28)20(17)29)26(35-21)22(31)14-4-1-2-5-15(14)23(26)32/h1-11,18-19,21H/t18-,19-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=135.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.21 g/mol  logS: -8.70144  SlogP: 5.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147152  Sterimol/B1: 3.74378  Sterimol/B2: 5.39714  Sterimol/B3: 6.32697
  Sterimol/B4: 7.1223  Sterimol/L: 16.0348 
 
 Surface and Volume Properties
  Accessible surface: 701.398  Positive charged surface: 257.1  Negative charged surface: 444.298  Volume: 434.75
  Hydrophobic surface: 606.114  Hydrophilic surface: 95.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.