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MMsINC code: MMs02839934

Type: Ionized
Formula: C₁₆H₂₅N₂O₄+

SMILES:

O(C)c1ccccc1NC(OCC(O)C[NH+]1CCCCC1)=O

InChI:

InChI=1/C16H24N2O4/c1-21-15-8-4-3-7-14(15)17-16(20)22-12-13(19)11-18-9-5-2-6-10-18/h3-4,7-8,13,19H,2,5-6,9-12H2,1H3,(H,17,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1586 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -2.13928	SlogP: 0.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0262117	Sterimol/B1: 2.36611	Sterimol/B2: 3.3165	Sterimol/B3: 3.57498
Sterimol/B4: 7.45139	Sterimol/L: 18.601

Surface and Volume Properties
Accessible surface: 602.378	Positive charged surface: 475.542	Negative charged surface: 126.836	Volume: 307.875
Hydrophobic surface: 495.15	Hydrophilic surface: 107.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02839933
PUBCHEM-ZINC01997216