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NCID-ZINC01731778

 MMsINC code: MMs02354540
Type: Neutral
Formula: C6H10N2O5
SMILES:   OC(=O)C(N)CC(=O)NCC(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)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=24.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.155 g/mol  logS: 0.67193  SlogP: -2.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055792  Sterimol/B1: 2.57237  Sterimol/B2: 2.73893  Sterimol/B3: 3.09107
  Sterimol/B4: 4.12812  Sterimol/L: 13.1695 
 
 Surface and Volume Properties
  Accessible surface: 376.181  Positive charged surface: 239.127  Negative charged surface: 137.054  Volume: 158.125
  Hydrophobic surface: 84.2366  Hydrophilic surface: 291.9444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02354541
NCID-ZINC01731778