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PUBCHEM-ZINC02044202

 MMsINC code: MMs02864298
Type: Ionized
Formula: C7H11BrNO3-
SMILES:   BrC(C(C)C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C7H12BrNO3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=28.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.073 g/mol  logS: -1.84368  SlogP: -0.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075833  Sterimol/B1: 2.30884  Sterimol/B2: 3.21596  Sterimol/B3: 4.00252
  Sterimol/B4: 4.72008  Sterimol/L: 12.6083 
 
 Surface and Volume Properties
  Accessible surface: 388.373  Positive charged surface: 194.385  Negative charged surface: 193.988  Volume: 182.125
  Hydrophobic surface: 159.092  Hydrophilic surface: 229.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02864297
PUBCHEM-ZINC02044202