MMsINC Database Search


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

MMsINC code: MMs01725263

Type: Ionized
Formula: C₂₄H₂₆NO₄+

SMILES:

O1c2c(cccc2C(OCC[NH+]2CCCCC2)=O)C(=O)C(C)=C1c1ccccc1

InChI:

InChI=1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3177 kcal/mol

Physical Properties
Molecular Weight: 392.475 g/mol	logS: -5.57482	SlogP: 2.9185	Reactive groups: 1

Topological Properties
Globularity: 0.124983	Sterimol/B1: 3.37977	Sterimol/B2: 5.37476	Sterimol/B3: 5.88857
Sterimol/B4: 7.43979	Sterimol/L: 15.9355

Surface and Volume Properties
Accessible surface: 684.189	Positive charged surface: 478.707	Negative charged surface: 205.482	Volume: 391
Hydrophobic surface: 603.742	Hydrophilic surface: 80.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01725262
FDA-ZINC00608382