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APOLLO-ZINC00128432

 MMsINC code: MMs00043242
Type: Neutral
Formula: C12H14BrNO4
SMILES:   Brc1cc(C(O)=O)c(NC(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=50.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.151 g/mol  logS: -3.70521  SlogP: 3.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664214  Sterimol/B1: 2.00449  Sterimol/B2: 4.61143  Sterimol/B3: 4.79382
  Sterimol/B4: 5.16052  Sterimol/L: 14.4523 
 
 Surface and Volume Properties
  Accessible surface: 495.207  Positive charged surface: 256.116  Negative charged surface: 239.09  Volume: 251.75
  Hydrophobic surface: 321.114  Hydrophilic surface: 174.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00043243
APOLLO-ZINC00128432