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MMsINC code: MMs02180664

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2152 kcal/mol

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

Topological Properties
Globularity: 0.185279	Sterimol/B1: 2.49242	Sterimol/B2: 5.45709	Sterimol/B3: 5.83774
Sterimol/B4: 6.12708	Sterimol/L: 14.0146

Surface and Volume Properties
Accessible surface: 559.972	Positive charged surface: 470.158	Negative charged surface: 89.8137	Volume: 321.625
Hydrophobic surface: 463.77	Hydrophilic surface: 96.202

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

search links for this molecule:

Parent related molecule:

MMs02180663
MDPI-ZINC03847202