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PUBCHEM-ZINC02164053

 MMsINC code: MMs02878290
Type: Ionized
Formula: C7H10BrN2O4-
SMILES:   BrC(C(=O)NCC(=O)NCC(=O)[O-])C
InChI:   InChI=1/C7H11BrN2O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3H2,1H3,(H,9,11)(H,10,14)(H,12,13)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=30.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.071 g/mol  logS: -1.61271  SlogP: -1.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029901  Sterimol/B1: 2.43841  Sterimol/B2: 3.22399  Sterimol/B3: 3.78169
  Sterimol/B4: 4.17123  Sterimol/L: 15.085 
 
 Surface and Volume Properties
  Accessible surface: 433.864  Positive charged surface: 210.014  Negative charged surface: 223.849  Volume: 194.75
  Hydrophobic surface: 147.879  Hydrophilic surface: 285.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02878289
PUBCHEM-ZINC02164053