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PUBCHEM-ZINC02517131

 MMsINC code: MMs02891569
Type: Neutral
Formula: C12H24N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N(OC)C
InChI:   InChI=1/C12H24N2O4/c1-8(2)9(10(15)14(6)17-7)13-11(16)18-12(3,4)5/h8-9H,1-7H3,(H,13,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -1.87345  SlogP: 1.5555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13091  Sterimol/B1: 2.79161  Sterimol/B2: 3.78173  Sterimol/B3: 4.55676
  Sterimol/B4: 6.64012  Sterimol/L: 13.8776 
 
 Surface and Volume Properties
  Accessible surface: 496.26  Positive charged surface: 371.35  Negative charged surface: 124.91  Volume: 264.625
  Hydrophobic surface: 343.612  Hydrophilic surface: 152.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.