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BACHEM-ZINC02522600

 MMsINC code: MMs00483389
Type: Ionized
Formula: C7H13N2O5-
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)/p-1/t3-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=45.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.19 g/mol  logS: 0.36711  SlogP: -4.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125016  Sterimol/B1: 2.65813  Sterimol/B2: 3.35908  Sterimol/B3: 3.93885
  Sterimol/B4: 4.87724  Sterimol/L: 11.3437 
 
 Surface and Volume Properties
  Accessible surface: 390.809  Positive charged surface: 235.014  Negative charged surface: 155.795  Volume: 179.625
  Hydrophobic surface: 136.818  Hydrophilic surface: 253.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00483388
BACHEM-ZINC02522600