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MMsINC code: MMs02005712

Type: Ionized
Formula: C₁₆H₂₄N₃O₆+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)C(OCC)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H23N3O6/c1-2-24-16(21)18-9-7-17(8-10-18)11-13(20)12-25-15-6-4-3-5-14(15)19(22)23/h3-6,13,20H,2,7-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.178 kcal/mol

Physical Properties
Molecular Weight: 354.383 g/mol	logS: -2.5159	SlogP: -0.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0284341	Sterimol/B1: 3.09682	Sterimol/B2: 3.17589	Sterimol/B3: 3.84805
Sterimol/B4: 5.87694	Sterimol/L: 20.8952

Surface and Volume Properties
Accessible surface: 634.248	Positive charged surface: 432.085	Negative charged surface: 202.163	Volume: 328.625
Hydrophobic surface: 451.089	Hydrophilic surface: 183.159

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

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

search links for this molecule:

Parent related molecule:

MMs02005711
IFLAB-ZINC03865508