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BACHEM-ZINC02522600

 MMsINC code: MMs00483388
Type: Neutral
Formula: C7H14N2O5
SMILES:   OC(C(N)C(=O)NC(C(O)=O)CO)C
InChI:   InChI=1/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=50.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.198 g/mol  logS: 0.62756  SlogP: -2.7438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106936  Sterimol/B1: 2.55501  Sterimol/B2: 3.28699  Sterimol/B3: 3.84115
  Sterimol/B4: 4.50443  Sterimol/L: 11.6149 
 
 Surface and Volume Properties
  Accessible surface: 409.629  Positive charged surface: 290.638  Negative charged surface: 118.99  Volume: 182.375
  Hydrophobic surface: 132.035  Hydrophilic surface: 277.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00483389
BACHEM-ZINC02522600