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PUBCHEM-ZINC04532650

MMsINC code: MMs03130335

Type: Neutral
Formula: C16H22N2O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)CNC(OCc2ccccc2)=O)C1O
InChI:   InChI=1/C16H22N2O8/c19-7-10-13(21)14(22)12(15(23)26-10)18-11(20)6-17-16(24)25-8-9-4-2-1-3-5-9/h1-5,10,12-15,19,21-23H,6-8H2,(H,17,24)(H,18,20)/t10-,12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.1051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.358 g/mol  logS: -1.14245  SlogP: -1.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397539  Sterimol/B1: 2.61221  Sterimol/B2: 3.29202  Sterimol/B3: 4.11388
  Sterimol/B4: 5.47988  Sterimol/L: 20.2656 
 
 Surface and Volume Properties
  Accessible surface: 647.499  Positive charged surface: 445.988  Negative charged surface: 201.511  Volume: 326.25
  Hydrophobic surface: 358.755  Hydrophilic surface: 288.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.