MMsINC Database Search


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MMsINC code: MMs03404939

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3366 kcal/mol

Physical Properties
Molecular Weight: 180.204 g/mol	logS: 1.51093	SlogP: -4.7222	Reactive groups: 0

Topological Properties
Globularity: 0.118148	Sterimol/B1: 2.89067	Sterimol/B2: 3.07968	Sterimol/B3: 4.09169
Sterimol/B4: 4.53256	Sterimol/L: 10.5978

Surface and Volume Properties
Accessible surface: 360.93	Positive charged surface: 317.357	Negative charged surface: 43.5736	Volume: 161.375
Hydrophobic surface: 104.978	Hydrophilic surface: 255.952

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

search links for this molecule:

Parent related molecule:

MMs03404938
PUBCHEM-ZINC05830057