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BACHEM-ZINC02560978

 MMsINC code: MMs00484077
Type: Ionized
Formula: C7H11N2O5-
SMILES:   O=C(NC(C(=O)[O-])C)CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=9.19151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: -0.15179  SlogP: -5.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811679  Sterimol/B1: 2.28231  Sterimol/B2: 2.4336  Sterimol/B3: 3.66978
  Sterimol/B4: 5.00491  Sterimol/L: 12.6261 
 
 Surface and Volume Properties
  Accessible surface: 387.585  Positive charged surface: 220.113  Negative charged surface: 167.472  Volume: 170.5
  Hydrophobic surface: 118.698  Hydrophilic surface: 268.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs00484076
BACHEM-ZINC02560978