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PUBCHEM-ZINC06224707

 MMsINC code: MMs03619734
Type: Neutral
Formula: C12H22N2O4
SMILES:   O1CCN(CC1)C(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C12H22N2O4/c1-4-9(2)10(11(15)17-3)13-12(16)14-5-7-18-8-6-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.44396  SlogP: 0.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135225  Sterimol/B1: 2.343  Sterimol/B2: 2.70253  Sterimol/B3: 4.27289
  Sterimol/B4: 8.89697  Sterimol/L: 12.9297 
 
 Surface and Volume Properties
  Accessible surface: 497.332  Positive charged surface: 392.602  Negative charged surface: 104.73  Volume: 253.75
  Hydrophobic surface: 389.788  Hydrophilic surface: 107.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.