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APOLLO-ZINC00158044

 MMsINC code: MMs00044719
Type: Neutral
Formula: C9H9BrO2
SMILES:   Brc1cc(C(=O)CC)c(O)cc1
InChI:   InChI=1/C9H9BrO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.073 g/mol  logS: -2.62736  SlogP: 2.7474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281953  Sterimol/B1: 2.4088  Sterimol/B2: 2.43557  Sterimol/B3: 4.30356
  Sterimol/B4: 5.38114  Sterimol/L: 11.3289 
 
 Surface and Volume Properties
  Accessible surface: 384.697  Positive charged surface: 187.991  Negative charged surface: 196.706  Volume: 180.375
  Hydrophobic surface: 293.503  Hydrophilic surface: 91.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.