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MMsINC code: MMs03471657

Type: Ionized
Formula: C₁₆H₂₁N₂O₅+

SMILES:

Oc1cc(ccc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(\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/h2-4,9,14,17,19-21H,5-8H2,1H3/p+1/b13-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2903 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -1.28012	SlogP: -0.6722	Reactive groups: 1

Topological Properties
Globularity: 0.127352	Sterimol/B1: 2.44982	Sterimol/B2: 2.78181	Sterimol/B3: 4.94792
Sterimol/B4: 8.85096	Sterimol/L: 14.756

Surface and Volume Properties
Accessible surface: 570.377	Positive charged surface: 379.201	Negative charged surface: 191.175	Volume: 303.875
Hydrophobic surface: 341.157	Hydrophilic surface: 229.22

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs03471650
PUBCHEM-ZINC05976180