MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00061158

Type: Ionized
Formula: C₁₈H₂₂FN₂O₄+

SMILES:

Fc1ccccc1C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H21FN2O4/c1-12(22)15-16(13-4-2-3-5-14(13)19)21(18(24)17(15)23)7-6-20-8-10-25-11-9-20/h2-5,15-16H,6-11H2,1H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5341 kcal/mol

Physical Properties
Molecular Weight: 349.382 g/mol	logS: -2.46036	SlogP: -0.5061	Reactive groups: 0

Topological Properties
Globularity: 0.131901	Sterimol/B1: 2.29312	Sterimol/B2: 2.92347	Sterimol/B3: 5.72984
Sterimol/B4: 9.41286	Sterimol/L: 13.6423

Surface and Volume Properties
Accessible surface: 585.634	Positive charged surface: 376.084	Negative charged surface: 209.55	Volume: 327.125
Hydrophobic surface: 451.056	Hydrophilic surface: 134.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00061153
ASINEX-ZINC00034944