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APOLLO-ZINC00404032

 MMsINC code: MMs00048818
Type: Neutral
Formula: C13H9BrO2
SMILES:   Brc1cc(C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C13H9BrO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.117 g/mol  logS: -4.18613  SlogP: 3.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178368  Sterimol/B1: 3.07818  Sterimol/B2: 4.35609  Sterimol/B3: 4.6988
  Sterimol/B4: 5.14091  Sterimol/L: 12.6664 
 
 Surface and Volume Properties
  Accessible surface: 443.161  Positive charged surface: 184.159  Negative charged surface: 259.002  Volume: 223.25
  Hydrophobic surface: 369.203  Hydrophilic surface: 73.958
 
 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.