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PUBCHEM-ZINC04576601

 MMsINC code: MMs03136910
Type: Neutral
Formula: C6H14N2O4
SMILES:   O1C(CN)C(O)C(O)C(N)C1O
InChI:   InChI=1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.188 g/mol  logS: 1.46215  SlogP: -3.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214387  Sterimol/B1: 3.0664  Sterimol/B2: 3.10218  Sterimol/B3: 3.54181
  Sterimol/B4: 5.40572  Sterimol/L: 10.1491 
 
 Surface and Volume Properties
  Accessible surface: 350.635  Positive charged surface: 289.654  Negative charged surface: 60.9808  Volume: 155.25
  Hydrophobic surface: 117.302  Hydrophilic surface: 233.333
 
 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


MMs03136911
PUBCHEM-ZINC04576601