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IBS-ZINC01238920

 MMsINC code: MMs01762968
Type: Neutral
Formula: C7H7BrO3
SMILES:   BrCc1oc(cc1)C(OC)=O
InChI:   InChI=1/C7H7BrO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.034 g/mol  logS: -2.73819  SlogP: 2.2275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379303  Sterimol/B1: 2.33314  Sterimol/B2: 3.03279  Sterimol/B3: 3.79026
  Sterimol/B4: 4.80754  Sterimol/L: 11.5733 
 
 Surface and Volume Properties
  Accessible surface: 376.494  Positive charged surface: 199.266  Negative charged surface: 177.229  Volume: 161.25
  Hydrophobic surface: 216.466  Hydrophilic surface: 160.028
 
 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.