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ENAMINE-ZINC04205288

 MMsINC code: MMs01533615
Type: Neutral
Formula: C12H11BrN2O2
SMILES:   Brc1c(n(nc1C)-c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=58.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.136 g/mol  logS: -3.22536  SlogP: 2.94984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400063  Sterimol/B1: 2.26034  Sterimol/B2: 2.38811  Sterimol/B3: 3.06179
  Sterimol/B4: 6.05273  Sterimol/L: 14.3583 
 
 Surface and Volume Properties
  Accessible surface: 460.49  Positive charged surface: 215.451  Negative charged surface: 245.039  Volume: 236.25
  Hydrophobic surface: 345.853  Hydrophilic surface: 114.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01533616
ENAMINE-ZINC04205288