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PUBCHEM-ZINC06525002

 MMsINC code: MMs03783028
Type: Neutral
Formula: C9H9Br2NO3
SMILES:   Brc1c(Br)c(O)ccc1CC(N)C(O)=O
InChI:   InChI=1/C9H9Br2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.983 g/mol  logS: -2.92594  SlogP: 1.87157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637028  Sterimol/B1: 2.43883  Sterimol/B2: 2.97455  Sterimol/B3: 3.00916
  Sterimol/B4: 6.28403  Sterimol/L: 12.464 
 
 Surface and Volume Properties
  Accessible surface: 422.498  Positive charged surface: 186.879  Negative charged surface: 235.62  Volume: 218.75
  Hydrophobic surface: 255.923  Hydrophilic surface: 166.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03783029
PUBCHEM-ZINC06525002