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PUBCHEM-ZINC06186214

 MMsINC code: MMs03587315
Type: Neutral
Formula: C8H14BrNO
SMILES:   BrC1CCCCC1NC(=O)C
InChI:   InChI=1/C8H14BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h7-8H,2-5H2,1H3,(H,10,11)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=28.5418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.11 g/mol  logS: -1.81992  SlogP: 2.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261183  Sterimol/B1: 2.73345  Sterimol/B2: 3.18355  Sterimol/B3: 4.14691
  Sterimol/B4: 5.20307  Sterimol/L: 10.3787 
 
 Surface and Volume Properties
  Accessible surface: 365.085  Positive charged surface: 224.512  Negative charged surface: 140.573  Volume: 179.375
  Hydrophobic surface: 266.891  Hydrophilic surface: 98.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.