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PUBCHEM-ZINC05224370

 MMsINC code: MMs03225286
Type: Neutral
Formula: C8H18N2O4
SMILES:   O1C(C)C(O)C(O)C(O)C1NCCN
InChI:   InChI=1/C8H18N2O4/c1-4-5(11)6(12)7(13)8(14-4)10-3-2-9/h4-8,10-13H,2-3,9H2,1H3/t4-,5+,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.242 g/mol  logS: 1.05936  SlogP: -2.6378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108445  Sterimol/B1: 2.31261  Sterimol/B2: 3.13416  Sterimol/B3: 3.31492
  Sterimol/B4: 6.64406  Sterimol/L: 12.2748 
 
 Surface and Volume Properties
  Accessible surface: 422.681  Positive charged surface: 346.135  Negative charged surface: 76.5467  Volume: 191.375
  Hydrophobic surface: 204.156  Hydrophilic surface: 218.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03225287
PUBCHEM-ZINC05224370