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PUBCHEM-ZINC05761060

 MMsINC code: MMs03374292
Type: Neutral
Formula: C9H16N2O6
SMILES:   O(NC(=O)C(N)C(C)C)C(CC(O)=O)C(O)=O
InChI:   InChI=1/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=46.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.235 g/mol  logS: -0.31338  SlogP: -1.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600358  Sterimol/B1: 2.76144  Sterimol/B2: 3.46855  Sterimol/B3: 3.58857
  Sterimol/B4: 5.83195  Sterimol/L: 13.285 
 
 Surface and Volume Properties
  Accessible surface: 462.089  Positive charged surface: 296.614  Negative charged surface: 165.475  Volume: 217.125
  Hydrophobic surface: 156.799  Hydrophilic surface: 305.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03374293
PUBCHEM-ZINC05761060