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PUBCHEM-ZINC06224661

 MMsINC code: MMs03619676
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)=47.3791 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: 0.105345  Sterimol/B1: 2.32692  Sterimol/B2: 2.72027  Sterimol/B3: 4.19941
  Sterimol/B4: 7.40008  Sterimol/L: 13.8932 
 
 Surface and Volume Properties
  Accessible surface: 498.472  Positive charged surface: 397.81  Negative charged surface: 100.662  Volume: 256.25
  Hydrophobic surface: 390.563  Hydrophilic surface: 107.909
 
 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.