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APOLLO-ZINC01594670

 MMsINC code: MMs00049555
Type: Neutral
Formula: C3H6BrNO
SMILES:   BrC(C(=O)N)C
InChI:   InChI=1/C3H6BrNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=9.29271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.991 g/mol  logS: -1.28984  SlogP: 0.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223296  Sterimol/B1: 2.30014  Sterimol/B2: 2.57372  Sterimol/B3: 3.88581
  Sterimol/B4: 4.3172  Sterimol/L: 8.02873 
 
 Surface and Volume Properties
  Accessible surface: 271.285  Positive charged surface: 125.548  Negative charged surface: 145.738  Volume: 104.875
  Hydrophobic surface: 65.6844  Hydrophilic surface: 205.6006
 
 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.