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BACHEM-ZINC02169919

 MMsINC code: MMs00482770
Type: Neutral
Formula: C6H10N2O5
SMILES:   OC(=O)C(NC(=O)CN)CC(O)=O
InChI:   InChI=1/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9409 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: 0.087607  Sterimol/B1: 2.58563  Sterimol/B2: 3.31542  Sterimol/B3: 4.47294
  Sterimol/B4: 5.17278  Sterimol/L: 10.9272 
 
 Surface and Volume Properties
  Accessible surface: 373.245  Positive charged surface: 244.588  Negative charged surface: 128.657  Volume: 158
  Hydrophobic surface: 93.9958  Hydrophilic surface: 279.2492
 
 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


MMs00482771
BACHEM-ZINC02169919