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PUBCHEM-ZINC06095298

 MMsINC code: MMs03541364
Type: Neutral
Formula: C16H20N2O8
SMILES:   OC(=O)CN(Cc1ccccc1CN(CC(O)=O)CC(O)=O)CC(O)=O
InChI:   InChI=1/C16H20N2O8/c19-13(20)7-17(8-14(21)22)5-11-3-1-2-4-12(11)6-18(9-15(23)24)10-16(25)26/h1-4H,5-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.342 g/mol  logS: -1.11114  SlogP: 0.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148587  Sterimol/B1: 2.43245  Sterimol/B2: 3.59583  Sterimol/B3: 4.37918
  Sterimol/B4: 9.44636  Sterimol/L: 14.138 
 
 Surface and Volume Properties
  Accessible surface: 562.231  Positive charged surface: 341.708  Negative charged surface: 220.523  Volume: 317.5
  Hydrophobic surface: 224.928  Hydrophilic surface: 337.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03541365
PUBCHEM-ZINC06095298