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CHEMBRIDGE-ZINC04311981

 MMsINC code: MMs00767972
Type: Neutral
Formula: C10H9BrN2O5
SMILES:   Brc1cc(cnc1)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C10H9BrN2O5/c11-6-1-5(3-12-4-6)9(16)13-7(10(17)18)2-8(14)15/h1,3-4,7H,2H2,(H,13,16)(H,14,15)(H,17,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=37.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.095 g/mol  logS: -1.23686  SlogP: 0.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959614  Sterimol/B1: 2.63775  Sterimol/B2: 3.98742  Sterimol/B3: 4.02239
  Sterimol/B4: 5.54606  Sterimol/L: 13.3952 
 
 Surface and Volume Properties
  Accessible surface: 466.256  Positive charged surface: 231.878  Negative charged surface: 234.377  Volume: 229
  Hydrophobic surface: 246.921  Hydrophilic surface: 219.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00767973
CHEMBRIDGE-ZINC04311981