MMsINC Database Search


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

MMsINC code: MMs00330972

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

O1CCN(CC1)c1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1C(O)=O

InChI:

InChI=1/C21H26N2O6/c1-26-18-10-14(11-19(27-2)20(18)28-3)13-22-15-4-5-17(16(12-15)21(24)25)23-6-8-29-9-7-23/h4-5,10-12,22H,6-9,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.222 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -3.28867	SlogP: 3.1257	Reactive groups: 0

Topological Properties
Globularity: 0.0701809	Sterimol/B1: 2.35317	Sterimol/B2: 3.57636	Sterimol/B3: 5.79834
Sterimol/B4: 9.50557	Sterimol/L: 19.5002

Surface and Volume Properties
Accessible surface: 703.117	Positive charged surface: 580.014	Negative charged surface: 123.103	Volume: 379
Hydrophobic surface: 559.067	Hydrophilic surface: 144.05

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.