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PUBCHEM-ZINC05131807

 MMsINC code: MMs03206701
Type: Neutral
Formula: C8H14N2O7
SMILES:   OC(NCC(O)=O)CN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C8H14N2O7/c11-5(9-1-6(12)13)2-10(3-7(14)15)4-8(16)17/h5,9,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.207 g/mol  logS: 1.07892  SlogP: -2.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926214  Sterimol/B1: 2.50922  Sterimol/B2: 2.76899  Sterimol/B3: 3.98354
  Sterimol/B4: 6.80545  Sterimol/L: 13.7569 
 
 Surface and Volume Properties
  Accessible surface: 441.131  Positive charged surface: 291.76  Negative charged surface: 149.371  Volume: 207
  Hydrophobic surface: 131.33  Hydrophilic surface: 309.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  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


MMs03206702
PUBCHEM-ZINC05131807