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ASINEX-ZINC04893701

 MMsINC code: MMs00396965
Type: Neutral
Formula: C12H11BrF3NO4
SMILES:   Brc1ccc(NC(=O)CC(O)(C(OC)=O)C(F)(F)F)cc1
InChI:   InChI=1/C12H11BrF3NO4/c1-21-10(19)11(20,12(14,15)16)6-9(18)17-8-4-2-7(13)3-5-8/h2-5,20H,6H2,1H3,(H,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.121 g/mol  logS: -3.8479  SlogP: 2.664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111712  Sterimol/B1: 2.30499  Sterimol/B2: 2.68167  Sterimol/B3: 4.2314
  Sterimol/B4: 6.96333  Sterimol/L: 14.8533 
 
 Surface and Volume Properties
  Accessible surface: 515.81  Positive charged surface: 228.709  Negative charged surface: 287.101  Volume: 260.25
  Hydrophobic surface: 344.885  Hydrophilic surface: 170.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.