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PUBCHEM-ZINC04202716

 MMsINC code: MMs03098991
Type: Neutral
Formula: C5H10BrNO2
SMILES:   BrCCC(N)C(OC)=O
InChI:   InChI=1/C5H10BrNO2/c1-9-5(8)4(7)2-3-6/h4H,2-3,7H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.044 g/mol  logS: -0.98537  SlogP: 0.2717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10389  Sterimol/B1: 2.89081  Sterimol/B2: 2.92706  Sterimol/B3: 3.54823
  Sterimol/B4: 4.43694  Sterimol/L: 11.1182 
 
 Surface and Volume Properties
  Accessible surface: 354.584  Positive charged surface: 217.924  Negative charged surface: 136.66  Volume: 149.375
  Hydrophobic surface: 170.695  Hydrophilic surface: 183.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.