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PUBCHEM-ZINC04202266

 MMsINC code: MMs03098683
Type: Neutral
Formula: C5H8BrNO
SMILES:   BrCC1NC(=O)CC1
InChI:   InChI=1/C5H8BrNO/c6-3-4-1-2-5(8)7-4/h4H,1-3H2,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.27516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.029 g/mol  logS: -1.08917  SlogP: 0.6599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179999  Sterimol/B1: 2.32943  Sterimol/B2: 2.82299  Sterimol/B3: 3.03288
  Sterimol/B4: 4.90501  Sterimol/L: 9.25523 
 
 Surface and Volume Properties
  Accessible surface: 307.394  Positive charged surface: 159.084  Negative charged surface: 148.31  Volume: 130.75
  Hydrophobic surface: 147.77  Hydrophilic surface: 159.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.