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ACROSORGANICS-ZINC02567774

 MMsINC code: MMs00014476
Type: Neutral
Formula: C6H11BrO3
SMILES:   BrCC(O)CC(OCC)=O
InChI:   InChI=1/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.055 g/mol  logS: -1.09883  SlogP: 0.6954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671309  Sterimol/B1: 2.57577  Sterimol/B2: 2.75316  Sterimol/B3: 2.98683
  Sterimol/B4: 3.58459  Sterimol/L: 13.4584 
 
 Surface and Volume Properties
  Accessible surface: 380.792  Positive charged surface: 218.302  Negative charged surface: 162.49  Volume: 162.125
  Hydrophobic surface: 191.426  Hydrophilic surface: 189.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.