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MMsINC code: MMs03471664

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8407 kcal/mol

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

Topological Properties
Globularity: 0.119334	Sterimol/B1: 2.55769	Sterimol/B2: 5.27879	Sterimol/B3: 5.52886
Sterimol/B4: 5.86124	Sterimol/L: 14.7566

Surface and Volume Properties
Accessible surface: 557.748	Positive charged surface: 371.148	Negative charged surface: 186.601	Volume: 303.625
Hydrophobic surface: 324.269	Hydrophilic surface: 233.479

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:

MMs03471658
PUBCHEM-ZINC05976181