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PUBCHEM-ZINC06293177

 MMsINC code: MMs03660661
Type: Neutral
Formula: C8H14N2O4
SMILES:   O=C1N(CC1)C(C(O)CCN)C(O)=O
InChI:   InChI=1/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: 0.62569  SlogP: -1.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136242  Sterimol/B1: 2.58882  Sterimol/B2: 3.49994  Sterimol/B3: 3.5633
  Sterimol/B4: 5.56285  Sterimol/L: 12.4471 
 
 Surface and Volume Properties
  Accessible surface: 396.696  Positive charged surface: 229.574  Negative charged surface: 84.412  Volume: 183
  Hydrophobic surface: 183.517  Hydrophilic surface: 213.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.