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MMsINC code: MMs00411319

Type: Ionized
Formula: C₁₆H₂₁N₂O₄+

SMILES:

Oc1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C16H20N2O4/c1-10(19)13-14(11-4-6-12(20)7-5-11)18(9-8-17(2)3)16(22)15(13)21/h4-7,14,19-20H,8-9H2,1-3H3/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)=64.4481 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -1.61361	SlogP: -0.0834	Reactive groups: 1

Topological Properties
Globularity: 0.156361	Sterimol/B1: 2.62278	Sterimol/B2: 3.01398	Sterimol/B3: 4.73089
Sterimol/B4: 9.13874	Sterimol/L: 13.9156

Surface and Volume Properties
Accessible surface: 540.035	Positive charged surface: 368.642	Negative charged surface: 171.393	Volume: 298.5
Hydrophobic surface: 330.58	Hydrophilic surface: 209.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00411312
ASINEX-ZINC04950693