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PUBCHEM-ZINC05996497

 MMsINC code: MMs03480520
Type: Neutral
Formula: C8H18N2O4
SMILES:   OC1C(NC)C(O)C(O)C(O)C1NC
InChI:   InChI=1/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/t3-,4-,5-,6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.242 g/mol  logS: 1.5369  SlogP: -3.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252164  Sterimol/B1: 2.29764  Sterimol/B2: 2.52304  Sterimol/B3: 5.07531
  Sterimol/B4: 6.12526  Sterimol/L: 10.9328 
 
 Surface and Volume Properties
  Accessible surface: 386.333  Positive charged surface: 333.595  Negative charged surface: 52.7382  Volume: 191.5
  Hydrophobic surface: 217.867  Hydrophilic surface: 168.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03480521
PUBCHEM-ZINC05996497