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PUBCHEM-ZINC01537521

 MMsINC code: MMs02813956
Type: Ionized
Formula: C7H9NO7-2
SMILES:   OC(C(CC(=O)[O-])C)(C(=O)NO)C(=O)[O-]
InChI:   InChI=1/C7H11NO7/c1-3(2-4(9)10)7(14,6(12)13)5(11)8-15/h3,14-15H,2H2,1H3,(H,8,11)(H,9,10)(H,12,13)/p-2/t3-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.149 g/mol  logS: -0.26799  SlogP: -4.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163284  Sterimol/B1: 2.64774  Sterimol/B2: 3.34003  Sterimol/B3: 3.39205
  Sterimol/B4: 5.4946  Sterimol/L: 10.9394 
 
 Surface and Volume Properties
  Accessible surface: 367.42  Positive charged surface: 154.033  Negative charged surface: 213.387  Volume: 171.625
  Hydrophobic surface: 65.7458  Hydrophilic surface: 301.6742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02813955
PUBCHEM-ZINC01537521