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NCID-ZINC01765668

 MMsINC code: MMs02369548
Type: Neutral
Formula: C6H12BrNO2
SMILES:   BrCCNC(OCCC)=O
InChI:   InChI=1/C6H12BrNO2/c1-2-5-10-6(9)8-4-3-7/h2-5H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.44873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.071 g/mol  logS: -1.46244  SlogP: 1.5175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328694  Sterimol/B1: 2.37493  Sterimol/B2: 2.37566  Sterimol/B3: 2.89041
  Sterimol/B4: 3.14912  Sterimol/L: 14.658 
 
 Surface and Volume Properties
  Accessible surface: 394.62  Positive charged surface: 237.922  Negative charged surface: 156.698  Volume: 169.625
  Hydrophobic surface: 211.065  Hydrophilic surface: 183.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.