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PUBCHEM-ZINC04639822

 MMsINC code: MMs03144466
Type: Tautomer
Formula: C12H11BrO4
SMILES:   Brc1ccc(cc1)/C(/O)=C(\C(=O)C)/C(OC)=O
InChI:   InChI=1/C12H11BrO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,15H,1-2H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.12 g/mol  logS: -3.3852  SlogP: 2.4802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134366  Sterimol/B1: 3.27646  Sterimol/B2: 3.59393  Sterimol/B3: 4.25337
  Sterimol/B4: 5.26836  Sterimol/L: 13.5661 
 
 Surface and Volume Properties
  Accessible surface: 462.557  Positive charged surface: 239.379  Negative charged surface: 223.178  Volume: 234.375
  Hydrophobic surface: 365.081  Hydrophilic surface: 97.476
 
 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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Parent related molecule:


MMs03144462
PUBCHEM-ZINC04639822