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NCID-ZINC01731778

 MMsINC code: MMs02354541
Type: Ionized
Formula: C6H9N2O5-
SMILES:   O=C(NCC(=O)[O-])CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=4.17302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.147 g/mol  logS: 0.17542  SlogP: -5.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502349  Sterimol/B1: 2.54615  Sterimol/B2: 3.24226  Sterimol/B3: 3.28548
  Sterimol/B4: 3.95119  Sterimol/L: 12.7907 
 
 Surface and Volume Properties
  Accessible surface: 364.845  Positive charged surface: 205.245  Negative charged surface: 159.6  Volume: 153.25
  Hydrophobic surface: 96.0096  Hydrophilic surface: 268.8354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02354540
NCID-ZINC01731778