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PUBCHEM-ZINC05511798

 MMsINC code: MMs03292413
Type: Neutral
Formula: C8H20N2O4
SMILES:   O(CCNOC)CCOCCNOC
InChI:   InChI=1/C8H20N2O4/c1-11-9-3-5-13-7-8-14-6-4-10-12-2/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: 0.44432  SlogP: -0.6784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132159  Sterimol/B1: 2.39753  Sterimol/B2: 2.82334  Sterimol/B3: 5.21754
  Sterimol/B4: 5.82543  Sterimol/L: 15.5409 
 
 Surface and Volume Properties
  Accessible surface: 515.562  Positive charged surface: 477.429  Negative charged surface: 38.1328  Volume: 212.875
  Hydrophobic surface: 469.835  Hydrophilic surface: 45.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.