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BACHEM-ZINC01731782

 MMsINC code: MMs00482602
Type: Ionized
Formula: C7H11N2O5-
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C([NH3+])C
InChI:   InChI=1/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.11978 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: 0.135165  Sterimol/B1: 3.0791  Sterimol/B2: 3.29809  Sterimol/B3: 3.33942
  Sterimol/B4: 5.44001  Sterimol/L: 11.2535 
 
 Surface and Volume Properties
  Accessible surface: 368.52  Positive charged surface: 205.454  Negative charged surface: 163.066  Volume: 170.75
  Hydrophobic surface: 111.749  Hydrophilic surface: 256.771
 
 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:


MMs00482601
BACHEM-ZINC01731782