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NCID-ZINC01584098

 MMsINC code: MMs02240817
Type: Neutral
Formula: C5H8BrNO2
SMILES:   Br\C=C/CC(N)C(O)=O
InChI:   InChI=1/C5H8BrNO2/c6-3-1-2-4(7)5(8)9/h1,3-4H,2,7H2,(H,8,9)/b3-1-/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=33.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.028 g/mol  logS: -0.52576  SlogP: 0.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19913  Sterimol/B1: 2.53071  Sterimol/B2: 3.27359  Sterimol/B3: 3.90906
  Sterimol/B4: 4.26927  Sterimol/L: 10.0839 
 
 Surface and Volume Properties
  Accessible surface: 329.378  Positive charged surface: 157.098  Negative charged surface: 172.28  Volume: 141.625
  Hydrophobic surface: 178.594  Hydrophilic surface: 150.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.