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MMsINC code: MMs02180662

Type: Ionized
Formula: C₁₉H₂₂NO₄+

SMILES:

O(C)c1cc2C3c4cc(OC)c(O)cc4C[NH+](C3)Cc2cc1OC

InChI:

InChI=1/C19H21NO4/c1-22-17-6-13-11(4-16(17)21)8-20-9-12-5-18(23-2)19(24-3)7-14(12)15(13)10-20/h4-7,15,21H,8-10H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.215 kcal/mol

Physical Properties
Molecular Weight: 328.388 g/mol	logS: -2.96986	SlogP: 1.9948	Reactive groups: 0

Topological Properties
Globularity: 0.185583	Sterimol/B1: 2.48923	Sterimol/B2: 5.453	Sterimol/B3: 5.84359
Sterimol/B4: 6.12862	Sterimol/L: 14.0121

Surface and Volume Properties
Accessible surface: 558.639	Positive charged surface: 470.043	Negative charged surface: 88.596	Volume: 321.375
Hydrophobic surface: 463.685	Hydrophilic surface: 94.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02180661
MDPI-ZINC03847201