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MDPI-ZINC04273539

 MMsINC code: MMs02186682
Type: Neutral
Formula: C15H9BrO
SMILES:   BrC1=C(c2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C15H9BrO/c16-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(14)17/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.14 g/mol  logS: -5.25458  SlogP: 3.96339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844149  Sterimol/B1: 3.20931  Sterimol/B2: 3.35278  Sterimol/B3: 3.80793
  Sterimol/B4: 6.32029  Sterimol/L: 12.7559 
 
 Surface and Volume Properties
  Accessible surface: 450.636  Positive charged surface: 195.666  Negative charged surface: 254.969  Volume: 237.75
  Hydrophobic surface: 407.477  Hydrophilic surface: 43.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.