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PUBCHEM-ZINC04237711

 MMsINC code: MMs03105559
Type: Neutral
Formula: C11H14BrNO3
SMILES:   Brc1cc(C(N)C(O)=O)c(OCCC)cc1
InChI:   InChI=1/C11H14BrNO3/c1-2-5-16-9-4-3-7(12)6-8(9)10(13)11(14)15/h3-4,6,10H,2,5,13H2,1H3,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.141 g/mol  logS: -2.71539  SlogP: 2.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812231  Sterimol/B1: 3.00731  Sterimol/B2: 3.44921  Sterimol/B3: 4.19576
  Sterimol/B4: 5.66598  Sterimol/L: 12.9198 
 
 Surface and Volume Properties
  Accessible surface: 470.861  Positive charged surface: 257.199  Negative charged surface: 213.663  Volume: 232.5
  Hydrophobic surface: 315.939  Hydrophilic surface: 154.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03105560
PUBCHEM-ZINC04237711