MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02181878

Type: Ionized
Formula: C₁₉H₂₄NO₄+

SMILES:

O(C)c1c(cccc1O)CC1c2c(C[NH+](C1)C)c(O)c(OC)cc2

InChI:

InChI=1/C19H23NO4/c1-20-10-13(9-12-5-4-6-16(21)19(12)24-3)14-7-8-17(23-2)18(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)=72.3554 kcal/mol

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

Topological Properties
Globularity: 0.110028	Sterimol/B1: 2.04427	Sterimol/B2: 2.95026	Sterimol/B3: 5.14519
Sterimol/B4: 8.68809	Sterimol/L: 16.4373

Surface and Volume Properties
Accessible surface: 579.97	Positive charged surface: 449.362	Negative charged surface: 130.609	Volume: 328.125
Hydrophobic surface: 458.208	Hydrophilic surface: 121.762

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

search links for this molecule:

Parent related molecule:

MMs02181877
MDPI-ZINC03848601