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PUBCHEM-ZINC04787880

 MMsINC code: MMs03171329
Type: Neutral
Formula: C6H14N2O4
SMILES:   O1C(CO)C(O)C(N)C(N)C1O
InChI:   InChI=1/C6H14N2O4/c7-3-4(8)6(11)12-2(1-9)5(3)10/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)=62.9513 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: 0.211226  Sterimol/B1: 3.04939  Sterimol/B2: 3.46137  Sterimol/B3: 4.03025
  Sterimol/B4: 4.92138  Sterimol/L: 9.81081 
 
 Surface and Volume Properties
  Accessible surface: 351.433  Positive charged surface: 268.451  Negative charged surface: 82.982  Volume: 157.25
  Hydrophobic surface: 104.828  Hydrophilic surface: 246.605
 
 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


MMs03171330
PUBCHEM-ZINC04787880