MMsINC Database Search


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MMsINC code: MMs00445960

Type: Ionized
Formula: C₁₉H₂₂NO₄+

SMILES:

O(C)c1c2-c3cc(OC)c(O)cc3CC3[NH+](CCc(cc1O)c23)C

InChI:

InChI=1/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3331 kcal/mol

Physical Properties
Molecular Weight: 328.388 g/mol	logS: -3.40292	SlogP: 1.54544	Reactive groups: 0

Topological Properties
Globularity: 0.0902768	Sterimol/B1: 2.94151	Sterimol/B2: 3.54227	Sterimol/B3: 3.56513
Sterimol/B4: 8.75755	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 534.696	Positive charged surface: 423.813	Negative charged surface: 106.099	Volume: 316.375
Hydrophobic surface: 411.22	Hydrophilic surface: 123.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00445959
AURORAFEINCHEMIE-ZINC00135449