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APOLLO-ZINC02170245

 MMsINC code: MMs00051065
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-/m0/s1

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Potential Energy
Epot(MMFF94)=9.23942 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: 0.223333  Sterimol/B1: 2.30058  Sterimol/B2: 2.57536  Sterimol/B3: 3.88726
  Sterimol/B4: 4.31557  Sterimol/L: 8.02872 
 
 Surface and Volume Properties
  Accessible surface: 269.945  Positive charged surface: 125.064  Negative charged surface: 144.881  Volume: 104.875
  Hydrophobic surface: 65.5765  Hydrophilic surface: 204.3685
 
 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.