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MMsINC code: MMs02412415

Type: Ionized
Formula: C₆H₁₇N₂O₄+

SMILES:

OC(C(N)C[NH3+])C(O)C(O)CO

InChI:

InChI=1/C6H16N2O4/c7-1-3(8)5(11)6(12)4(10)2-9/h3-6,9-12H,1-2,7-8H2/p+1/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7651 kcal/mol

Physical Properties
Molecular Weight: 181.212 g/mol	logS: 1.86129	SlogP: -4.3694	Reactive groups: 0

Topological Properties
Globularity: 0.119958	Sterimol/B1: 2.6853	Sterimol/B2: 2.9927	Sterimol/B3: 3.96555
Sterimol/B4: 3.9721	Sterimol/L: 12.7286

Surface and Volume Properties
Accessible surface: 378.769	Positive charged surface: 312.968	Negative charged surface: 65.801	Volume: 169.875
Hydrophobic surface: 115.969	Hydrophilic surface: 262.8

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02412414
NCID-ZINC04887013