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NCID-ZINC01689419

 MMsINC code: MMs02321924
Type: Ionized
Formula: C8H15N2O4-
SMILES:   O=C([O-])C(NCC[NH2+]C(C(=O)[O-])C)C
InChI:   InChI=1/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=45.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -0.26703  SlogP: -4.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730656  Sterimol/B1: 2.02723  Sterimol/B2: 2.9068  Sterimol/B3: 3.27242
  Sterimol/B4: 5.13319  Sterimol/L: 14.4476 
 
 Surface and Volume Properties
  Accessible surface: 426.147  Positive charged surface: 258.649  Negative charged surface: 167.497  Volume: 192.25
  Hydrophobic surface: 186.255  Hydrophilic surface: 239.892
 
 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:


MMs02321923
NCID-ZINC01689419