MMsINC Database Search


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

MMsINC code: MMs03332290

Type: Ionized
Formula: C₂₀H₃₄NO₅+

SMILES:

O(CCOCCOCCOCC[NH+]1CCCCC1)c1ccccc1OC

InChI:

InChI=1/C20H33NO5/c1-22-19-7-3-4-8-20(19)26-18-17-25-16-15-24-14-13-23-12-11-21-9-5-2-6-10-21/h3-4,7-8H,2,5-6,9-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3825 kcal/mol

Physical Properties
Molecular Weight: 368.494 g/mol	logS: -2.54121	SlogP: 1.1926	Reactive groups: 0

Topological Properties
Globularity: 0.0853374	Sterimol/B1: 2.51904	Sterimol/B2: 3.64453	Sterimol/B3: 5.71752
Sterimol/B4: 7.23793	Sterimol/L: 19.686

Surface and Volume Properties
Accessible surface: 754.673	Positive charged surface: 647.697	Negative charged surface: 106.975	Volume: 385.75
Hydrophobic surface: 717.2	Hydrophilic surface: 37.473

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

Parent related molecule:

MMs03332289
PUBCHEM-ZINC05640784