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PUBCHEM-ZINC06795750

 MMsINC code: MMs03863143
Type: Neutral
Formula: C17H28N2O6
SMILES:   O1C(CNC(=O)C(C\C=C\CCC1=O)CC(=O)NCCOCCO)C
InChI:   InChI=1/C17H28N2O6/c1-13-12-19-17(23)14(5-3-2-4-6-16(22)25-13)11-15(21)18-7-9-24-10-8-20/h2-3,13-14,20H,4-12H2,1H3,(H,18,21)(H,19,23)/b3-2+/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.419 g/mol  logS: -0.54998  SlogP: -0.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113796  Sterimol/B1: 2.41815  Sterimol/B2: 4.06284  Sterimol/B3: 4.67117
  Sterimol/B4: 7.98872  Sterimol/L: 15.8369 
 
 Surface and Volume Properties
  Accessible surface: 625.713  Positive charged surface: 483.635  Negative charged surface: 142.078  Volume: 343.25
  Hydrophobic surface: 439.793  Hydrophilic surface: 185.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.