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ACROSORGANICS-ZINC02244126

 MMsINC code: MMs00013328
Type: Neutral
Formula: C14H18BrNO4
SMILES:   Brc1ccccc1CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.205 g/mol  logS: -3.73716  SlogP: 2.96947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144755  Sterimol/B1: 3.11438  Sterimol/B2: 3.98062  Sterimol/B3: 4.91969
  Sterimol/B4: 7.55824  Sterimol/L: 12.4853 
 
 Surface and Volume Properties
  Accessible surface: 537.582  Positive charged surface: 285.415  Negative charged surface: 252.167  Volume: 285
  Hydrophobic surface: 373.995  Hydrophilic surface: 163.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00013329
ACROSORGANICS-ZINC02244126