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NCID-ZINC01621202

 MMsINC code: MMs02269148
Type: Neutral
Formula: C8H14N2O5
SMILES:   O(C(=O)CNC(=O)CC(N)C(O)=O)CC
InChI:   InChI=1/C8H14N2O5/c1-2-15-7(12)4-10-6(11)3-5(9)8(13)14/h5H,2-4,9H2,1H3,(H,10,11)(H,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=31.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.209 g/mol  logS: -0.06761  SlogP: -1.5323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327128  Sterimol/B1: 2.80263  Sterimol/B2: 2.9416  Sterimol/B3: 3.41408
  Sterimol/B4: 3.45909  Sterimol/L: 15.8281 
 
 Surface and Volume Properties
  Accessible surface: 448.118  Positive charged surface: 309.323  Negative charged surface: 138.795  Volume: 193.75
  Hydrophobic surface: 190.697  Hydrophilic surface: 257.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.