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MMsINC code: MMs03171328

Type: Ionized
Formula: C₆H₁₅N₂O₄+

SMILES:

O1C(CO)C(O)C([NH3+])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/p+1/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)=37.3063 kcal/mol

Physical Properties
Molecular Weight: 179.196 g/mol	logS: 1.48654	SlogP: -4.0054	Reactive groups: 0

Topological Properties
Globularity: 0.245149	Sterimol/B1: 3.22543	Sterimol/B2: 3.27612	Sterimol/B3: 3.88267
Sterimol/B4: 4.16099	Sterimol/L: 10.0864

Surface and Volume Properties
Accessible surface: 344.358	Positive charged surface: 281.868	Negative charged surface: 62.4896	Volume: 159.375
Hydrophobic surface: 123.716	Hydrophilic surface: 220.642

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

MMs03171327
PUBCHEM-ZINC04787877