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ALFAAESAR-ZINC01571063

 MMsINC code: MMs00021316
Type: Neutral
Formula: C7H14N2O4
SMILES:   O(CC)C(=O)NCNC(OCC)=O
InChI:   InChI=1/C7H14N2O4/c1-3-12-6(10)8-5-9-7(11)13-4-2/h3-5H2,1-2H3,(H,8,10)(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: -0.44924  SlogP: 0.4361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486532  Sterimol/B1: 2.41757  Sterimol/B2: 2.63984  Sterimol/B3: 3.36708
  Sterimol/B4: 5.22232  Sterimol/L: 15.1734 
 
 Surface and Volume Properties
  Accessible surface: 435.293  Positive charged surface: 327.797  Negative charged surface: 107.496  Volume: 181.25
  Hydrophobic surface: 241.61  Hydrophilic surface: 193.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.