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PUBCHEM-ZINC05663074

 MMsINC code: MMs03339401
Type: Neutral
Formula: C8H9BrN2O4
SMILES:   Brc1noc(c1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C8H9BrN2O4/c1-4(12)10-6(8(13)14)2-5-3-7(9)11-15-5/h3,6H,2H2,1H3,(H,10,12)(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.074 g/mol  logS: -1.7966  SlogP: 0.56887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138936  Sterimol/B1: 2.16919  Sterimol/B2: 2.99892  Sterimol/B3: 3.33171
  Sterimol/B4: 7.4928  Sterimol/L: 11.7876 
 
 Surface and Volume Properties
  Accessible surface: 430.112  Positive charged surface: 179.209  Negative charged surface: 250.904  Volume: 198.875
  Hydrophobic surface: 268.492  Hydrophilic surface: 161.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03339402
PUBCHEM-ZINC05663074