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CHEMBRIDGE-ZINC04506877

 MMsINC code: MMs00770496
Type: Neutral
Formula: C11H12BrNO3
SMILES:   Brc1cc(C(O)=O)c(NC(=O)C(C)C)cc1
InChI:   InChI=1/C11H12BrNO3/c1-6(2)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -3.05766  SlogP: 2.7418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671113  Sterimol/B1: 2.52162  Sterimol/B2: 4.03542  Sterimol/B3: 4.06444
  Sterimol/B4: 5.73299  Sterimol/L: 13.5871 
 
 Surface and Volume Properties
  Accessible surface: 454.91  Positive charged surface: 229.682  Negative charged surface: 225.227  Volume: 225.75
  Hydrophobic surface: 305.91  Hydrophilic surface: 149
 
 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


MMs00770497
CHEMBRIDGE-ZINC04506877