MMsINC Database Search


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MMsINC code: MMs01892298

Type: Ionized
Formula: C₁₈H₂₈NO₄+

SMILES:

O1CC[NH+](CC1)CC(OC(=O)CCC)COCc1ccccc1

InChI:

InChI=1/C18H27NO4/c1-2-6-18(20)23-17(13-19-9-11-21-12-10-19)15-22-14-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.38 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.79858	SlogP: 1.0966	Reactive groups: 1

Topological Properties
Globularity: 0.0837976	Sterimol/B1: 3.66594	Sterimol/B2: 3.88557	Sterimol/B3: 4.12118
Sterimol/B4: 5.27813	Sterimol/L: 18.0865

Surface and Volume Properties
Accessible surface: 594.635	Positive charged surface: 467.813	Negative charged surface: 126.822	Volume: 334.25
Hydrophobic surface: 508.188	Hydrophilic surface: 86.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01892297
IBS-ZINC04769730