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ASINEX-ZINC03060097

 MMsINC code: MMs00284792
Type: Neutral
Formula: C11H13BrN2O3
SMILES:   Brc1ccc(NC(=O)C(=O)NCCCO)cc1
InChI:   InChI=1/C11H13BrN2O3/c12-8-2-4-9(5-3-8)14-11(17)10(16)13-6-1-7-15/h2-5,15H,1,6-7H2,(H,13,16)(H,14,17)

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Potential Energy
Epot(MMFF94)=51.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.14 g/mol  logS: -2.84916  SlogP: 0.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157505  Sterimol/B1: 2.31868  Sterimol/B2: 3.05937  Sterimol/B3: 3.19121
  Sterimol/B4: 4.69557  Sterimol/L: 18.2392 
 
 Surface and Volume Properties
  Accessible surface: 501.392  Positive charged surface: 278.389  Negative charged surface: 223.003  Volume: 240.375
  Hydrophobic surface: 351.009  Hydrophilic surface: 150.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.