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NCID-ZINC01596298

 MMsINC code: MMs02250365
Type: Neutral
Formula: C8H7BrO2
SMILES:   Brc1ccccc1OC(=O)C
InChI:   InChI=1/C8H7BrO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.046 g/mol  logS: -2.82879  SlogP: 2.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045111  Sterimol/B1: 2.67802  Sterimol/B2: 3.11401  Sterimol/B3: 3.55599
  Sterimol/B4: 5.06885  Sterimol/L: 10.9209 
 
 Surface and Volume Properties
  Accessible surface: 357.657  Positive charged surface: 154.956  Negative charged surface: 202.701  Volume: 163.25
  Hydrophobic surface: 321.033  Hydrophilic surface: 36.624
 
 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.