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NCID-ZINC01675346

 MMsINC code: MMs02310691
Type: Neutral
Formula: C13H9BrO2
SMILES:   Brc1ccc(cc1)C(=O)c1ccccc1O
InChI:   InChI=1/C13H9BrO2/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8864 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: 0.159606  Sterimol/B1: 2.38749  Sterimol/B2: 4.12888  Sterimol/B3: 4.25482
  Sterimol/B4: 5.39698  Sterimol/L: 13.5608 
 
 Surface and Volume Properties
  Accessible surface: 444.012  Positive charged surface: 183.929  Negative charged surface: 260.083  Volume: 222.875
  Hydrophobic surface: 371.036  Hydrophilic surface: 72.976
 
 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.