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NCID-ZINC01584102

 MMsINC code: MMs02240819
Type: Neutral
Formula: C5H8BrNO2
SMILES:   BrC(CC(N)C(O)=O)=C
InChI:   InChI=1/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.028 g/mol  logS: -0.81497  SlogP: 0.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145201  Sterimol/B1: 2.50507  Sterimol/B2: 2.52668  Sterimol/B3: 3.43235
  Sterimol/B4: 4.80084  Sterimol/L: 9.58913 
 
 Surface and Volume Properties
  Accessible surface: 327.257  Positive charged surface: 153.727  Negative charged surface: 173.529  Volume: 143.375
  Hydrophobic surface: 158.452  Hydrophilic surface: 168.805
 
 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.