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MMsINC code: MMs02005708

Type: Ionized
Formula: C₁₆H₂₄N₃O₆+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)C(OCC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H23N3O6/c1-2-24-16(21)18-9-7-17(8-10-18)11-14(20)12-25-15-5-3-13(4-6-15)19(22)23/h3-6,14,20H,2,7-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3848 kcal/mol

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

Topological Properties
Globularity: 0.022854	Sterimol/B1: 2.48588	Sterimol/B2: 3.07017	Sterimol/B3: 3.69085
Sterimol/B4: 5.3721	Sterimol/L: 22.3133

Surface and Volume Properties
Accessible surface: 637.202	Positive charged surface: 437.525	Negative charged surface: 199.678	Volume: 329.5
Hydrophobic surface: 443.701	Hydrophilic surface: 193.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02005707
IFLAB-ZINC03865506