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MMsINC code: MMs02181882

Type: Ionized
Formula: C₁₉H₂₄NO₄+

SMILES:

O(C)c1cccc(CC2c3c(C[NH+](C2)C)c(O)c(OC)cc3)c1O

InChI:

InChI=1/C19H23NO4/c1-20-10-13(9-12-5-4-6-16(23-2)18(12)21)14-7-8-17(24-3)19(22)15(14)11-20/h4-8,13,21-22H,9-11H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.122 kcal/mol

Physical Properties
Molecular Weight: 330.404 g/mol	logS: -2.4966	SlogP: 1.73597	Reactive groups: 0

Topological Properties
Globularity: 0.0825715	Sterimol/B1: 1.969	Sterimol/B2: 2.92253	Sterimol/B3: 5.02104
Sterimol/B4: 8.5718	Sterimol/L: 16.855

Surface and Volume Properties
Accessible surface: 593.506	Positive charged surface: 478.716	Negative charged surface: 114.79	Volume: 328
Hydrophobic surface: 480.088	Hydrophilic surface: 113.418

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:

MMs02181881
MDPI-ZINC03848604