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OTAVA-ZINC05549051

 MMsINC code: MMs02599751
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1cc(ccc1)\C=C\C(=O)c1ccccc1O
InChI:   InChI=1/C15H11BrO2/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,17H/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0058 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: 0.00166403  Sterimol/B1: 2.18366  Sterimol/B2: 2.27585  Sterimol/B3: 3.70067
  Sterimol/B4: 5.91071  Sterimol/L: 14.764 
 
 Surface and Volume Properties
  Accessible surface: 494.653  Positive charged surface: 202.717  Negative charged surface: 291.936  Volume: 254
  Hydrophobic surface: 423.326  Hydrophilic surface: 71.327
 
 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.