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PUBCHEM-ZINC04521281

 MMsINC code: MMs03127737
Type: Neutral
Formula: C5H8BrNO2
SMILES:   BrN1C(COC1=O)(C)C
InChI:   InChI=1/C5H8BrNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.028 g/mol  logS: -1.74265  SlogP: 1.5271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.602511  Sterimol/B1: 2.36762  Sterimol/B2: 3.69763  Sterimol/B3: 4.63941
  Sterimol/B4: 4.88373  Sterimol/L: 8.32606 
 
 Surface and Volume Properties
  Accessible surface: 309.9  Positive charged surface: 228.79  Negative charged surface: 81.1099  Volume: 140.625
  Hydrophobic surface: 210.769  Hydrophilic surface: 99.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.