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NCID-ZINC01564541

 MMsINC code: MMs02226200
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-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1746 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: 0.317613  Sterimol/B1: 2.06145  Sterimol/B2: 2.65674  Sterimol/B3: 4.06517
  Sterimol/B4: 4.73894  Sterimol/L: 10.7368 
 
 Surface and Volume Properties
  Accessible surface: 335.655  Positive charged surface: 170.274  Negative charged surface: 165.381  Volume: 145.25
  Hydrophobic surface: 92.7841  Hydrophilic surface: 242.8709
 
 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.