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CHEMBRIDGE-ZINC04845948

 MMsINC code: MMs00802377
Type: Neutral
Formula: C12H14BrNO3
SMILES:   Brc1cc(C(O)=O)c(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C12H14BrNO3/c1-12(2,3)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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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.152 g/mol  logS: -3.25943  SlogP: 3.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821713  Sterimol/B1: 2.71645  Sterimol/B2: 3.55079  Sterimol/B3: 4.06366
  Sterimol/B4: 6.29318  Sterimol/L: 13.7551 
 
 Surface and Volume Properties
  Accessible surface: 468.446  Positive charged surface: 235.957  Negative charged surface: 232.489  Volume: 243.875
  Hydrophobic surface: 316.676  Hydrophilic surface: 151.77
 
 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


MMs00802378
CHEMBRIDGE-ZINC04845948