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CHEMSTAR-ZINC04173751

 MMsINC code: MMs01109847
Type: Neutral
Formula: C23H19Br2NO4
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(C(C(C)C)C(O)=O)C3=
O
InChI:   InChI=1/C23H19Br2NO4/c1-11(2)18(21(29)30)26-19(27)16-17(20(26)28)23(25)13-8-4-3-7-12(13)22(16,24)14-9-5-6-10-15(14)23/h3-11,16-18H,1-2H3,(H,29,30)/t16-,17-,18+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.216 g/mol  logS: -6.40048  SlogP: 4.624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170306  Sterimol/B1: 2.46214  Sterimol/B2: 5.35326  Sterimol/B3: 5.54507
  Sterimol/B4: 8.23207  Sterimol/L: 14.1712 
 
 Surface and Volume Properties
  Accessible surface: 622.426  Positive charged surface: 281.544  Negative charged surface: 340.882  Volume: 401.75
  Hydrophobic surface: 361.151  Hydrophilic surface: 261.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01109848
CHEMSTAR-ZINC04173751