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MMsINC code: MMs03485937

Type: Ionized
Formula: C₁₆H₂₅N₂O₄+

SMILES:

O(CC(O)C[NH+]1C(CCCC1C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H24N2O4/c1-12-6-5-7-13(2)17(12)10-14(19)11-22-16-9-4-3-8-15(16)18(20)21/h3-4,8-9,12-14,19H,5-7,10-11H2,1-2H3/p+1/t12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5529 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -3.30502	SlogP: 1.1803	Reactive groups: 0

Topological Properties
Globularity: 0.113754	Sterimol/B1: 2.35784	Sterimol/B2: 2.53106	Sterimol/B3: 6.41283
Sterimol/B4: 6.58286	Sterimol/L: 15.9937

Surface and Volume Properties
Accessible surface: 548.625	Positive charged surface: 355.288	Negative charged surface: 193.337	Volume: 303.625
Hydrophobic surface: 422.859	Hydrophilic surface: 125.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03485936
PUBCHEM-ZINC06007650