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PUBCHEM-ZINC05714710

 MMsINC code: MMs03356376
Type: Neutral
Formula: C7H14BrNO
SMILES:   BrCCNC(=O)C(CC)C
InChI:   InChI=1/C7H14BrNO/c1-3-6(2)7(10)9-5-4-8/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.099 g/mol  logS: -1.78276  SlogP: 1.5436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700173  Sterimol/B1: 2.57015  Sterimol/B2: 3.17729  Sterimol/B3: 3.3496
  Sterimol/B4: 3.78483  Sterimol/L: 13.5625 
 
 Surface and Volume Properties
  Accessible surface: 392.092  Positive charged surface: 227.71  Negative charged surface: 164.382  Volume: 176.25
  Hydrophobic surface: 215.433  Hydrophilic surface: 176.659
 
 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.