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NCID-ZINC01575457

 MMsINC code: MMs02234280
Type: Ionized
Formula: C6H9BrNO4-
SMILES:   BrC(C(=O)NC(C(=O)[O-])CO)C
InChI:   InChI=1/C6H10BrNO4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=28.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.045 g/mol  logS: -1.2376  SlogP: -1.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120429  Sterimol/B1: 3.07089  Sterimol/B2: 3.07301  Sterimol/B3: 3.17932
  Sterimol/B4: 4.70671  Sterimol/L: 11.3589 
 
 Surface and Volume Properties
  Accessible surface: 374.935  Positive charged surface: 166.267  Negative charged surface: 208.667  Volume: 169.875
  Hydrophobic surface: 128.625  Hydrophilic surface: 246.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02234279
NCID-ZINC01575457