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PUBCHEM-ZINC06482064

 MMsINC code: MMs03758433
Type: Neutral
Formula: C5H10BrNO2
SMILES:   BrCCC(N)(C(O)=O)C
InChI:   InChI=1/C5H10BrNO2/c1-5(7,2-3-6)4(8)9/h2-3,7H2,1H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.044 g/mol  logS: -0.90025  SlogP: 0.5734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.326237  Sterimol/B1: 2.04676  Sterimol/B2: 2.69934  Sterimol/B3: 3.98437
  Sterimol/B4: 4.84431  Sterimol/L: 10.6878 
 
 Surface and Volume Properties
  Accessible surface: 330.691  Positive charged surface: 162.62  Negative charged surface: 168.071  Volume: 147
  Hydrophobic surface: 90.8792  Hydrophilic surface: 239.8118
 
 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.