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NCID-ZINC01757944

 MMsINC code: MMs02365682
Type: Neutral
Formula: C6H12BrNO2
SMILES:   BrCCCNC(OCC)=O
InChI:   InChI=1/C6H12BrNO2/c1-2-10-6(9)8-5-3-4-7/h2-5H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.1555 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: 0.0334564  Sterimol/B1: 2.37534  Sterimol/B2: 2.37541  Sterimol/B3: 2.71243
  Sterimol/B4: 3.80714  Sterimol/L: 14.5909 
 
 Surface and Volume Properties
  Accessible surface: 395.591  Positive charged surface: 240.053  Negative charged surface: 155.538  Volume: 168.875
  Hydrophobic surface: 208.846  Hydrophilic surface: 186.745
 
 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.