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ASINEX-ZINC02068309

 MMsINC code: MMs00262859
Type: Ionized
Formula: C20H13BrNO4-
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(CC(=O)[O-])C3=O
InChI:   InChI=1/C20H14BrNO4/c21-20-12-7-3-1-5-10(12)15(11-6-2-4-8-13(11)20)16-17(20)19(26)22(18(16)25)9-14(23)24/h1-8,15-17H,9H2,(H,23,24)/p-1/t15-,16-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.231 g/mol  logS: -4.77268  SlogP: 1.4466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280539  Sterimol/B1: 2.44309  Sterimol/B2: 3.21281  Sterimol/B3: 6.32131
  Sterimol/B4: 8.74729  Sterimol/L: 13.3245 
 
 Surface and Volume Properties
  Accessible surface: 550.945  Positive charged surface: 241.542  Negative charged surface: 309.403  Volume: 324
  Hydrophobic surface: 345.844  Hydrophilic surface: 205.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00262858
ASINEX-ZINC02068309