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ACROSORGANICS-ZINC04262468

 MMsINC code: MMs00017550
Type: Neutral
Formula: C6H7BrN2O4
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)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=48.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.036 g/mol  logS: -0.94608  SlogP: 0.09707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864643  Sterimol/B1: 2.61646  Sterimol/B2: 2.85855  Sterimol/B3: 3.50077
  Sterimol/B4: 4.74536  Sterimol/L: 11.9043 
 
 Surface and Volume Properties
  Accessible surface: 371.94  Positive charged surface: 173.876  Negative charged surface: 198.064  Volume: 167.5
  Hydrophobic surface: 147.735  Hydrophilic surface: 224.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00017551
ACROSORGANICS-ZINC04262468