MMsINC Database Search


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

MMsINC code: MMs00805542

Type: Neutral
Formula: C₂₂H₂₉NO₅

SMILES:

O(CCC)c1ccc(cc1OC)CC(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H29NO5/c1-5-12-28-19-9-7-17(14-21(19)27-4)15-22(24)23-11-10-16-6-8-18(25-2)20(13-16)26-3/h6-9,13-14H,5,10-12,15H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.581 kcal/mol

Physical Properties
Molecular Weight: 387.476 g/mol	logS: -4.15235	SlogP: 3.40254	Reactive groups: 0

Topological Properties
Globularity: 0.0673613	Sterimol/B1: 3.33142	Sterimol/B2: 3.44883	Sterimol/B3: 5.78391
Sterimol/B4: 8.64948	Sterimol/L: 21.7901

Surface and Volume Properties
Accessible surface: 751.274	Positive charged surface: 592.733	Negative charged surface: 158.541	Volume: 388.75
Hydrophobic surface: 650.522	Hydrophilic surface: 100.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.