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APOLLO-ZINC00158549

 MMsINC code: MMs00044960
Type: Neutral
Formula: C7H5BrO2
SMILES:   Brc1c2OCOc2ccc1
InChI:   InChI=1/C7H5BrO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.019 g/mol  logS: -2.43037  SlogP: 2.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306696  Sterimol/B1: 2.29044  Sterimol/B2: 2.60127  Sterimol/B3: 3.23287
  Sterimol/B4: 6.15833  Sterimol/L: 9.34659 
 
 Surface and Volume Properties
  Accessible surface: 322.736  Positive charged surface: 151.289  Negative charged surface: 171.447  Volume: 141.125
  Hydrophobic surface: 271.887  Hydrophilic surface: 50.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.