MMsINC Database Search


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

MMsINC code: MMs01921317

Type: Ionized
Formula: C₁₉H₂₅ClNO₃+

SMILES:

Clc1cc2c(OC(=O)C=C2CC)c(C[NH+]2CCCCC2CC)c1O

InChI:

InChI=1/C19H24ClNO3/c1-3-12-9-17(22)24-19-14(12)10-16(20)18(23)15(19)11-21-8-6-5-7-13(21)4-2/h9-10,13,23H,3-8,11H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4346 kcal/mol

Physical Properties
Molecular Weight: 350.866 g/mol	logS: -5.11915	SlogP: 3.3718	Reactive groups: 0

Topological Properties
Globularity: 0.135488	Sterimol/B1: 3.37935	Sterimol/B2: 4.78098	Sterimol/B3: 5.19141
Sterimol/B4: 5.26642	Sterimol/L: 15.5689

Surface and Volume Properties
Accessible surface: 592.707	Positive charged surface: 389.986	Negative charged surface: 202.721	Volume: 340.875
Hydrophobic surface: 462.269	Hydrophilic surface: 130.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01921316
IBS-ZINC05072074