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PUBCHEM-ZINC05984791

 MMsINC code: MMs03477189
Type: Neutral
Formula: C12H24N2O5
SMILES:   O(C(OC)CNC(=O)NC(C(CC)C)C(OC)=O)C
InChI:   InChI=1/C12H24N2O5/c1-6-8(2)10(11(15)19-5)14-12(16)13-7-9(17-3)18-4/h8-10H,6-7H2,1-5H3,(H2,13,14,16)/t8-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.333 g/mol  logS: -1.42448  SlogP: 0.4922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944099  Sterimol/B1: 2.24784  Sterimol/B2: 2.54561  Sterimol/B3: 4.97032
  Sterimol/B4: 7.68086  Sterimol/L: 15.2477 
 
 Surface and Volume Properties
  Accessible surface: 545.034  Positive charged surface: 448.073  Negative charged surface: 96.9605  Volume: 273
  Hydrophobic surface: 417.519  Hydrophilic surface: 127.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.