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ACROSORGANICS-ZINC00056597

 MMsINC code: MMs00003254
Type: Neutral
Formula: C8H9BrO2
SMILES:   Brc1cc(OC)ccc1OC
InChI:   InChI=1/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.062 g/mol  logS: -2.57603  SlogP: 2.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218194  Sterimol/B1: 2.37628  Sterimol/B2: 2.37674  Sterimol/B3: 3.84716
  Sterimol/B4: 5.48887  Sterimol/L: 12.1168 
 
 Surface and Volume Properties
  Accessible surface: 370.673  Positive charged surface: 227.014  Negative charged surface: 143.659  Volume: 169.5
  Hydrophobic surface: 357.411  Hydrophilic surface: 13.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.