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PUBCHEM-ZINC04576601

 MMsINC code: MMs03136911
Type: Ionized
Formula: C6H16N2O4+2
SMILES:   O1C(C[NH3+])C(O)C(O)C([NH3+])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/p+2/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)=42.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.204 g/mol  logS: 1.51093  SlogP: -4.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231172  Sterimol/B1: 2.82931  Sterimol/B2: 3.00958  Sterimol/B3: 3.67439
  Sterimol/B4: 5.53771  Sterimol/L: 9.76959 
 
 Surface and Volume Properties
  Accessible surface: 358.974  Positive charged surface: 321.478  Negative charged surface: 37.4963  Volume: 161.75
  Hydrophobic surface: 114.066  Hydrophilic surface: 244.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03136910
PUBCHEM-ZINC04576601