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PUBCHEM-ZINC06827344

 MMsINC code: MMs03870622
Type: Neutral
Formula: C12H24N2O4
SMILES:   O(C(=O)C(NC(=O)NCCCOC)CC(C)C)C
InChI:   InChI=1/C12H24N2O4/c1-9(2)8-10(11(15)18-4)14-12(16)13-6-5-7-17-3/h9-10H,5-8H2,1-4H3,(H2,13,14,16)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -1.91633  SlogP: 0.9098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427328  Sterimol/B1: 2.17801  Sterimol/B2: 2.78684  Sterimol/B3: 4.81565
  Sterimol/B4: 6.73445  Sterimol/L: 17.7166 
 
 Surface and Volume Properties
  Accessible surface: 553.734  Positive charged surface: 453.816  Negative charged surface: 99.9174  Volume: 266.125
  Hydrophobic surface: 414.009  Hydrophilic surface: 139.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.