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MMsINC code: MMs03136917

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7694 kcal/mol

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

Topological Properties
Globularity: 0.175659	Sterimol/B1: 3.05262	Sterimol/B2: 3.4987	Sterimol/B3: 3.581
Sterimol/B4: 4.48318	Sterimol/L: 10.6605

Surface and Volume Properties
Accessible surface: 352.37	Positive charged surface: 304.495	Negative charged surface: 47.875	Volume: 162.875
Hydrophobic surface: 108.567	Hydrophilic surface: 243.803

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:

MMs03136916
PUBCHEM-ZINC04576606