MMsINC Database Search


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

MMsINC code: MMs03478285

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

Oc1cc(ccc1)C1N(CCCOC)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C20H20N2O5/c1-27-11-3-10-22-17(14-4-2-5-15(23)12-14)16(19(25)20(22)26)18(24)13-6-8-21-9-7-13/h2,4-9,12,16-17,23H,3,10-11H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0812 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.48526	SlogP: 1.8707	Reactive groups: 0

Topological Properties
Globularity: 0.139802	Sterimol/B1: 3.72534	Sterimol/B2: 3.8711	Sterimol/B3: 4.13452
Sterimol/B4: 7.25799	Sterimol/L: 15.4877

Surface and Volume Properties
Accessible surface: 581.337	Positive charged surface: 417.84	Negative charged surface: 163.496	Volume: 338
Hydrophobic surface: 404.873	Hydrophilic surface: 176.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.