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ENAMINE-ZINC02164282

 MMsINC code: MMs01248267
Type: Neutral
Formula: C9H9BrO2
SMILES:   Brc1ccc(OCC2OC2)cc1
InChI:   InChI=1/C9H9BrO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.073 g/mol  logS: -2.81713  SlogP: 2.2267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193715  Sterimol/B1: 2.36402  Sterimol/B2: 2.54332  Sterimol/B3: 2.9344
  Sterimol/B4: 5.2569  Sterimol/L: 13.8573 
 
 Surface and Volume Properties
  Accessible surface: 397.745  Positive charged surface: 171.44  Negative charged surface: 226.305  Volume: 180.125
  Hydrophobic surface: 362.488  Hydrophilic surface: 35.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.