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CHEMBRIDGE-ZINC02434856

 MMsINC code: MMs00709063
Type: Neutral
Formula: C11H13BrN2O4
SMILES:   Brc1cc(cnc1)C(=O)NC(C(OCC)=O)CO
InChI:   InChI=1/C11H13BrN2O4/c1-2-18-11(17)9(6-15)14-10(16)7-3-8(12)5-13-4-7/h3-5,9,15H,2,6H2,1H3,(H,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.139 g/mol  logS: -1.8961  SlogP: 0.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634271  Sterimol/B1: 2.83789  Sterimol/B2: 3.04019  Sterimol/B3: 4.39872
  Sterimol/B4: 4.54466  Sterimol/L: 16.8902 
 
 Surface and Volume Properties
  Accessible surface: 512.016  Positive charged surface: 306.03  Negative charged surface: 205.986  Volume: 248
  Hydrophobic surface: 359.358  Hydrophilic surface: 152.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.