MMsINC Database Search


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

MMsINC code: MMs00016787

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O1CCOCCOc2c(OCCOCC1)cccc2

InChI:

InChI=1/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.019 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -2.0624	SlogP: 1.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0703295	Sterimol/B1: 2.46376	Sterimol/B2: 3.62809	Sterimol/B3: 4.78444
Sterimol/B4: 6.10877	Sterimol/L: 13.2931

Surface and Volume Properties
Accessible surface: 485.612	Positive charged surface: 390.808	Negative charged surface: 94.8033	Volume: 262.125
Hydrophobic surface: 459.532	Hydrophilic surface: 26.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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.