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ASINEX-ZINC01042077

MMsINC code: MMs00228100

Type: Neutral
Formula: C12H20N2O5
SMILES:   O1CCN(CC1)C(=O)COCC(=O)N1CCOCC1
InChI:   InChI=1/C12H20N2O5/c15-11(13-1-5-17-6-2-13)9-19-10-12(16)14-3-7-18-8-4-14/h1-10H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.7265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -0.4493  SlogP: -1.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403824  Sterimol/B1: 2.57798  Sterimol/B2: 2.81881  Sterimol/B3: 3.51426
  Sterimol/B4: 5.32238  Sterimol/L: 16.3728 
 
 Surface and Volume Properties
  Accessible surface: 509.214  Positive charged surface: 427.437  Negative charged surface: 81.7763  Volume: 252
  Hydrophobic surface: 404.331  Hydrophilic surface: 104.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.