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MMsINC code: MMs03471655

Type: Ionized
Formula: C₁₆H₂₁N₂O₅+

SMILES:

Oc1cc(ccc1)C1N(CC[NH2+]CCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H20N2O5/c1-10(20)13-14(11-3-2-4-12(21)9-11)18(16(23)15(13)22)7-5-17-6-8-19/h2-4,9,13-14,17,19,21H,5-8H2,1H3/p+1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6327 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -1.17846	SlogP: -1.299	Reactive groups: 0

Topological Properties
Globularity: 0.104669	Sterimol/B1: 3.36869	Sterimol/B2: 4.39738	Sterimol/B3: 4.78727
Sterimol/B4: 6.91903	Sterimol/L: 15.1989

Surface and Volume Properties
Accessible surface: 566.306	Positive charged surface: 379.106	Negative charged surface: 187.2	Volume: 301.75
Hydrophobic surface: 335.066	Hydrophilic surface: 231.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs03471650
PUBCHEM-ZINC05976180