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PUBCHEM-ZINC03748625

 MMsINC code: MMs03069069
Type: Neutral
Formula: C13H14BrNO2
SMILES:   Brc1cc(c2[nH]c(C)c(c2c1)CC(O)=O)CC
InChI:   InChI=1/C13H14BrNO2/c1-3-8-4-9(14)5-11-10(6-12(16)17)7(2)15-13(8)11/h4-5,15H,3,6H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=29.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.164 g/mol  logS: -3.78512  SlogP: 3.42826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10902  Sterimol/B1: 2.43035  Sterimol/B2: 3.77353  Sterimol/B3: 4.13284
  Sterimol/B4: 7.67474  Sterimol/L: 12.2989 
 
 Surface and Volume Properties
  Accessible surface: 475.199  Positive charged surface: 243.875  Negative charged surface: 227.695  Volume: 243.875
  Hydrophobic surface: 348.661  Hydrophilic surface: 126.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03069070
PUBCHEM-ZINC03748625