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ACROSORGANICS-ZINC04262468

 MMsINC code: MMs00017551
Type: Ionized
Formula: C6H6BrN2O4-
SMILES:   Brc1c(onc1O)CC(N)C(=O)[O-]
InChI:   InChI=1/C6H7BrN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.028 g/mol  logS: -1.20653  SlogP: -1.23763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117779  Sterimol/B1: 2.56926  Sterimol/B2: 3.04463  Sterimol/B3: 3.52143
  Sterimol/B4: 4.83803  Sterimol/L: 11.5946 
 
 Surface and Volume Properties
  Accessible surface: 368.052  Positive charged surface: 142.14  Negative charged surface: 225.912  Volume: 166.875
  Hydrophobic surface: 150.125  Hydrophilic surface: 217.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00017550
ACROSORGANICS-ZINC04262468