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NCID-ZINC01769283

 MMsINC code: MMs02370790
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(=O)CN(CCN(CC(O)=O)C)C
InChI:   InChI=1/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.622  SlogP: -0.9808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907416  Sterimol/B1: 2.21385  Sterimol/B2: 2.3256  Sterimol/B3: 3.85171
  Sterimol/B4: 4.10254  Sterimol/L: 14.9629 
 
 Surface and Volume Properties
  Accessible surface: 414.11  Positive charged surface: 319.908  Negative charged surface: 94.2022  Volume: 194.625
  Hydrophobic surface: 224.763  Hydrophilic surface: 189.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.