MMsINC Database Search


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

MMsINC code: MMs01944261

Type: Neutral
Formula: C₂₀H₂₆N₂O₆

SMILES:

O(C)c1c(OC)c2cc([nH]c2cc1OC)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H26N2O6/c1-5-28-20(24)12-6-8-22(9-7-12)19(23)15-10-13-14(21-15)11-16(25-2)18(27-4)17(13)26-3/h10-12,21H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.255 kcal/mol

Physical Properties
Molecular Weight: 390.436 g/mol	logS: -3.06322	SlogP: 2.609	Reactive groups: 0

Topological Properties
Globularity: 0.0771996	Sterimol/B1: 2.92253	Sterimol/B2: 3.26249	Sterimol/B3: 5.21667
Sterimol/B4: 8.29828	Sterimol/L: 18.0681

Surface and Volume Properties
Accessible surface: 685.596	Positive charged surface: 541.36	Negative charged surface: 139.589	Volume: 369
Hydrophobic surface: 563.022	Hydrophilic surface: 122.574

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.