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PUBCHEM-ZINC00186262

 MMsINC code: MMs02637579
Type: Neutral
Formula: C11H9BrO4
SMILES:   Brc1cc2c(oc(C(O)=O)c2C)cc1OC
InChI:   InChI=1/C11H9BrO4/c1-5-6-3-7(12)9(15-2)4-8(6)16-10(5)11(13)14/h3-4H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.093 g/mol  logS: -4.25377  SlogP: 3.21052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143745  Sterimol/B1: 2.37745  Sterimol/B2: 2.51185  Sterimol/B3: 3.75073
  Sterimol/B4: 6.1847  Sterimol/L: 12.8963 
 
 Surface and Volume Properties
  Accessible surface: 435.012  Positive charged surface: 232.67  Negative charged surface: 196.941  Volume: 212.875
  Hydrophobic surface: 327.824  Hydrophilic surface: 107.188
 
 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


MMs02637580
PUBCHEM-ZINC00186262