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PUBCHEM-ZINC06467990

 MMsINC code: MMs03749648
Type: Ionized
Formula: C8H15N2O6-
SMILES:   O(C(C(N)C(=O)[O-])C)C(O)CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/p-1/t3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.216 g/mol  logS: 0.18874  SlogP: -5.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994667  Sterimol/B1: 2.20089  Sterimol/B2: 3.26328  Sterimol/B3: 3.7342
  Sterimol/B4: 6.27937  Sterimol/L: 13.116 
 
 Surface and Volume Properties
  Accessible surface: 426.532  Positive charged surface: 258.076  Negative charged surface: 168.456  Volume: 202.25
  Hydrophobic surface: 129.061  Hydrophilic surface: 297.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 1
  Chiral centers: 4
 
 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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MMs03749647
PUBCHEM-ZINC06467990