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PUBCHEM-ZINC06050243

 MMsINC code: MMs03514860
Type: Neutral
Formula: C18H30N2O6
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NCCOCCO)(C)C
InChI:   InChI=1/C18H30N2O6/c1-18(2)13-26-16(23)7-5-3-4-6-14(17(24)20-18)12-15(22)19-8-10-25-11-9-21/h3-4,14,21H,5-13H2,1-2H3,(H,19,22)(H,20,24)/b4-3+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=70.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.446 g/mol  logS: -0.87719  SlogP: 0.2959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921432  Sterimol/B1: 2.18042  Sterimol/B2: 4.15443  Sterimol/B3: 4.15478
  Sterimol/B4: 9.42468  Sterimol/L: 16.7581 
 
 Surface and Volume Properties
  Accessible surface: 657.83  Positive charged surface: 511.171  Negative charged surface: 146.66  Volume: 359.625
  Hydrophobic surface: 467.727  Hydrophilic surface: 190.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.