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PUBCHEM-ZINC05828716

 MMsINC code: MMs03404139
Type: Neutral
Formula: C8H20N2O4
SMILES:   OCC(NCCNC(CO)CO)CO
InChI:   InChI=1/C8H20N2O4/c11-3-7(4-12)9-1-2-10-8(5-13)6-14/h7-14H,1-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: 1.68574  SlogP: -3.128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880905  Sterimol/B1: 2.71075  Sterimol/B2: 3.0846  Sterimol/B3: 3.64218
  Sterimol/B4: 4.40988  Sterimol/L: 13.1864 
 
 Surface and Volume Properties
  Accessible surface: 455.731  Positive charged surface: 410.564  Negative charged surface: 45.1663  Volume: 208
  Hydrophobic surface: 256.583  Hydrophilic surface: 199.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03404140
PUBCHEM-ZINC05828716