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PUBCHEM-ZINC02042098

 MMsINC code: MMs02863391
Type: Neutral
Formula: C4H8BrNO2
SMILES:   BrC([N+](=O)[O-])CCC
InChI:   InChI=1/C4H8BrNO2/c1-2-3-4(5)6(7)8/h4H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.017 g/mol  logS: -2.36971  SlogP: 2.2041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143341  Sterimol/B1: 2.66684  Sterimol/B2: 2.9322  Sterimol/B3: 3.05466
  Sterimol/B4: 4.60203  Sterimol/L: 9.7935 
 
 Surface and Volume Properties
  Accessible surface: 308.064  Positive charged surface: 126.341  Negative charged surface: 181.723  Volume: 128.75
  Hydrophobic surface: 130.835  Hydrophilic surface: 177.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.