MMsINC Database Search


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

MMsINC code: MMs00314704

Type: Ionized
Formula: C₂₀H₂₇N₂O₆+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)C)=C(O)C1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H26N2O6/c1-13(23)17-18(14-4-5-15(26-2)16(12-14)27-3)22(20(25)19(17)24)7-6-21-8-10-28-11-9-21/h4-5,12,18,24H,6-11H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.952 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -2.3678	SlogP: -0.0012	Reactive groups: 1

Topological Properties
Globularity: 0.195641	Sterimol/B1: 3.10147	Sterimol/B2: 3.20633	Sterimol/B3: 6.11051
Sterimol/B4: 8.66672	Sterimol/L: 15.8902

Surface and Volume Properties
Accessible surface: 668.733	Positive charged surface: 517.613	Negative charged surface: 151.12	Volume: 374.5
Hydrophobic surface: 502.785	Hydrophilic surface: 165.948

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

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:

MMs00314700
ASINEX-ZINC04170662