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ACROSORGANICS-ZINC02140796

 MMsINC code: MMs00012840
Type: Neutral
Formula: C5H9BrO2
SMILES:   BrC(C(OCC)=O)C
InChI:   InChI=1/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.029 g/mol  logS: -1.74666  SlogP: 1.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102972  Sterimol/B1: 2.56759  Sterimol/B2: 3.13392  Sterimol/B3: 3.73333
  Sterimol/B4: 3.92856  Sterimol/L: 10.72 
 
 Surface and Volume Properties
  Accessible surface: 335.915  Positive charged surface: 176.96  Negative charged surface: 158.955  Volume: 138.375
  Hydrophobic surface: 174.341  Hydrophilic surface: 161.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.