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ACROSORGANICS-ZINC00142738

 MMsINC code: MMs00004492
Type: Neutral
Formula: C6H5BrO3
SMILES:   Brc1oc(cc1)C(OC)=O
InChI:   InChI=1/C6H5BrO3/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.007 g/mol  logS: -2.91983  SlogP: 1.8287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158154  Sterimol/B1: 2.37426  Sterimol/B2: 2.37486  Sterimol/B3: 3.99254
  Sterimol/B4: 4.12331  Sterimol/L: 11.1373 
 
 Surface and Volume Properties
  Accessible surface: 344.798  Positive charged surface: 162.646  Negative charged surface: 182.152  Volume: 143
  Hydrophobic surface: 287.65  Hydrophilic surface: 57.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.