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MMsINC code: MMs03171332

Type: Ionized
Formula: C₆H₁₅N₂O₄+

SMILES:

O1C(CO)C(O)C(N)C([NH3+])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)=45.6518 kcal/mol

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

Topological Properties
Globularity: 0.255699	Sterimol/B1: 2.92522	Sterimol/B2: 3.50706	Sterimol/B3: 3.67178
Sterimol/B4: 4.23764	Sterimol/L: 10.044

Surface and Volume Properties
Accessible surface: 342.873	Positive charged surface: 278.567	Negative charged surface: 64.3057	Volume: 159.75
Hydrophobic surface: 123.144	Hydrophilic surface: 219.729

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:

MMs03171331
PUBCHEM-ZINC04787883