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ACROSORGANICS-ZINC01410691

 MMsINC code: MMs00008731
Type: Neutral
Formula: C7H5BrO2
SMILES:   Brc1cc(ccc1O)C=O
InChI:   InChI=1/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.019 g/mol  logS: -2.11943  SlogP: 1.9672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00948441  Sterimol/B1: 2.13778  Sterimol/B2: 2.25955  Sterimol/B3: 2.51574
  Sterimol/B4: 6.08605  Sterimol/L: 9.65497 
 
 Surface and Volume Properties
  Accessible surface: 324.923  Positive charged surface: 141.398  Negative charged surface: 183.525  Volume: 143.625
  Hydrophobic surface: 220.461  Hydrophilic surface: 104.462
 
 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.