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PUBCHEM-ZINC06482264

 MMsINC code: MMs03758610
Type: Neutral
Formula: C16H26N2O8
SMILES:   O(C(=O)C(N1CCN(CC1)C(CC(OC)=O)C(OC)=O)CC(OC)=O)C
InChI:   InChI=1/C16H26N2O8/c1-23-13(19)9-11(15(21)25-3)17-5-7-18(8-6-17)12(16(22)26-4)10-14(20)24-2/h11-12H,5-10H2,1-4H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.39 g/mol  logS: -0.93168  SlogP: -1.1866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159957  Sterimol/B1: 2.60509  Sterimol/B2: 3.6731  Sterimol/B3: 5.78833
  Sterimol/B4: 7.83741  Sterimol/L: 15.2442 
 
 Surface and Volume Properties
  Accessible surface: 642.421  Positive charged surface: 549.511  Negative charged surface: 92.9105  Volume: 340.625
  Hydrophobic surface: 544.584  Hydrophilic surface: 97.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03758611
PUBCHEM-ZINC06482264