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PUBCHEM-ZINC04649235

 MMsINC code: MMs03145891
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1ccc(cc1)\C=C\C(=O)c1cc(O)ccc1
InChI:   InChI=1/C15H11BrO2/c16-13-7-4-11(5-8-13)6-9-15(18)12-2-1-3-14(17)10-12/h1-10,17H/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.155 g/mol  logS: -4.69195  SlogP: 4.0508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0015497  Sterimol/B1: 2.14411  Sterimol/B2: 2.2962  Sterimol/B3: 2.56313
  Sterimol/B4: 5.88936  Sterimol/L: 16.6771 
 
 Surface and Volume Properties
  Accessible surface: 500.073  Positive charged surface: 201.148  Negative charged surface: 298.925  Volume: 252.75
  Hydrophobic surface: 413.587  Hydrophilic surface: 86.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.