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NCID-ZINC01576058

 MMsINC code: MMs02234678
Type: Neutral
Formula: C8H12N2O6
SMILES:   OC(=O)C(NC(=O)C(NC=O)C)CC(O)=O
InChI:   InChI=1/C8H12N2O6/c1-4(9-3-11)7(14)10-5(8(15)16)2-6(12)13/h3-5H,2H2,1H3,(H,9,11)(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: -0.03277  SlogP: -1.835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127837  Sterimol/B1: 2.17921  Sterimol/B2: 4.26281  Sterimol/B3: 4.7687
  Sterimol/B4: 5.44554  Sterimol/L: 11.9298 
 
 Surface and Volume Properties
  Accessible surface: 426.606  Positive charged surface: 268.837  Negative charged surface: 157.769  Volume: 193.5
  Hydrophobic surface: 122.654  Hydrophilic surface: 303.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02234679
NCID-ZINC01576058