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NANOSIN-ZINC00261859

 MMsINC code: MMs02192062
Type: Neutral
Formula: C13H9BrO2
SMILES:   Brc1ccc(cc1)C(=O)c1ccc(O)cc1
InChI:   InChI=1/C13H9BrO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5734 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: 0.0302132  Sterimol/B1: 2.19225  Sterimol/B2: 2.95133  Sterimol/B3: 3.0988
  Sterimol/B4: 5.36423  Sterimol/L: 14.1908 
 
 Surface and Volume Properties
  Accessible surface: 441.433  Positive charged surface: 185.422  Negative charged surface: 256.012  Volume: 220.375
  Hydrophobic surface: 355.845  Hydrophilic surface: 85.588
 
 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.