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MAYBRIDGE-ZINC00163122

 MMsINC code: MMs02144539
Type: Neutral
Formula: C9H11BrO3
SMILES:   Brc1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C9H11BrO3/c1-11-7-5-9(13-3)8(12-2)4-6(7)10/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.088 g/mol  logS: -2.62641  SlogP: 2.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314219  Sterimol/B1: 2.37387  Sterimol/B2: 2.3813  Sterimol/B3: 2.56716
  Sterimol/B4: 8.81686  Sterimol/L: 11.8112 
 
 Surface and Volume Properties
  Accessible surface: 412.216  Positive charged surface: 284.59  Negative charged surface: 127.626  Volume: 193.875
  Hydrophobic surface: 391.462  Hydrophilic surface: 20.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.