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BACHEM-ZINC04533721

 MMsINC code: MMs00484741
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-/m0/s1

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Potential Energy
Epot(MMFF94)=26.8948 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: 0.0539151  Sterimol/B1: 2.57109  Sterimol/B2: 2.77034  Sterimol/B3: 3.07917
  Sterimol/B4: 4.10121  Sterimol/L: 13.1437 
 
 Surface and Volume Properties
  Accessible surface: 379.845  Positive charged surface: 246.798  Negative charged surface: 133.047  Volume: 158.25
  Hydrophobic surface: 83.9806  Hydrophilic surface: 295.8644
 
 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


MMs00484742
BACHEM-ZINC04533721