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MMsINC code: MMs02412413

Type: Ionized
Formula: C₆H₁₇N₂O₄+

SMILES:

OC(C([NH3+])CN)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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.199 kcal/mol

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

Topological Properties
Globularity: 0.120326	Sterimol/B1: 2.45202	Sterimol/B2: 3.13237	Sterimol/B3: 3.33535
Sterimol/B4: 4.92079	Sterimol/L: 12.0243

Surface and Volume Properties
Accessible surface: 369.983	Positive charged surface: 315.338	Negative charged surface: 54.6448	Volume: 168.75
Hydrophobic surface: 131.664	Hydrophilic surface: 238.319

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:

MMs02412412
NCID-ZINC04887012