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PUBCHEM-ZINC05879130

 MMsINC code: MMs03426059
Type: Neutral
Formula: C8H16N2O4
SMILES:   OCCN(C(=O)C(=O)N(CCO)C)C
InChI:   InChI=1/C8H16N2O4/c1-9(3-5-11)7(13)8(14)10(2)4-6-12/h11-12H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.68138  SlogP: -2.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924296  Sterimol/B1: 2.14276  Sterimol/B2: 2.98257  Sterimol/B3: 3.33381
  Sterimol/B4: 5.86831  Sterimol/L: 12.4818 
 
 Surface and Volume Properties
  Accessible surface: 413.03  Positive charged surface: 373.142  Negative charged surface: 39.8887  Volume: 194
  Hydrophobic surface: 293.307  Hydrophilic surface: 119.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.