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PUBCHEM-ZINC05950705

 MMsINC code: MMs03457290
Type: Neutral
Formula: C10H9Br2NO3
SMILES:   Brc1cc(Br)cc(C(O)=O)c1NC(=O)CC
InChI:   InChI=1/C10H9Br2NO3/c1-2-8(14)13-9-6(10(15)16)3-5(11)4-7(9)12/h3-4H,2H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.994 g/mol  logS: -3.94628  SlogP: 3.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597886  Sterimol/B1: 2.48087  Sterimol/B2: 3.6974  Sterimol/B3: 4.75844
  Sterimol/B4: 5.44893  Sterimol/L: 13.6392 
 
 Surface and Volume Properties
  Accessible surface: 455.25  Positive charged surface: 192.346  Negative charged surface: 262.905  Volume: 233.75
  Hydrophobic surface: 317.245  Hydrophilic surface: 138.005
 
 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


MMs03457291
PUBCHEM-ZINC05950705