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MMsINC code: MMs00484209

Type: Ionized
Formula: C₁₂H₁₈N₃O₄+

SMILES:

Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(=O)N)CO

InChI:

InChI=1/C12H17N3O4/c13-9(5-7-1-3-8(17)4-2-7)12(19)15-10(6-16)11(14)18/h1-4,9-10,16-17H,5-6,13H2,(H2,14,18)(H,15,19)/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1839 kcal/mol

Physical Properties
Molecular Weight: 268.293 g/mol	logS: -0.97352	SlogP: -2.49243	Reactive groups: 0

Topological Properties
Globularity: 0.116314	Sterimol/B1: 3.10044	Sterimol/B2: 3.51315	Sterimol/B3: 4.80858
Sterimol/B4: 5.00802	Sterimol/L: 15.0712

Surface and Volume Properties
Accessible surface: 501.781	Positive charged surface: 339.83	Negative charged surface: 161.951	Volume: 249.625
Hydrophobic surface: 235.839	Hydrophilic surface: 265.942

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00484208
BACHEM-ZINC02561131