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SIAL-ZINC05273932

 MMsINC code: MMs03927370
Type: Neutral
Formula: C8H14N2O6
SMILES:   OC(C(N)C(=O)NC(CC(O)=O)C(O)=O)C
InChI:   InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t3-,4+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=46.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.208 g/mol  logS: 0.54726  SlogP: -2.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859933  Sterimol/B1: 2.5731  Sterimol/B2: 3.39154  Sterimol/B3: 4.48237
  Sterimol/B4: 5.01192  Sterimol/L: 11.5156 
 
 Surface and Volume Properties
  Accessible surface: 422.551  Positive charged surface: 268.694  Negative charged surface: 153.857  Volume: 198.75
  Hydrophobic surface: 123.044  Hydrophilic surface: 299.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03927371
SIAL-ZINC05273932