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APOLLO-ZINC00163889

 MMsINC code: MMs00047383
Type: Neutral
Formula: C7H14BrNO
SMILES:   BrC(C(C)(C)C)C(=O)NC
InChI:   InChI=1/C7H14BrNO/c1-7(2,3)5(8)6(10)9-4/h5H,1-4H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=38.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.099 g/mol  logS: -1.78916  SlogP: 1.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23116  Sterimol/B1: 2.08477  Sterimol/B2: 3.94474  Sterimol/B3: 4.55983
  Sterimol/B4: 4.80463  Sterimol/L: 10.6356 
 
 Surface and Volume Properties
  Accessible surface: 360.91  Positive charged surface: 225.342  Negative charged surface: 135.568  Volume: 172.5
  Hydrophobic surface: 205.56  Hydrophilic surface: 155.35
 
 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.