MMsINC Database Search


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

MMsINC code: MMs02479214

Type: Neutral
Formula: C₁₉H₂₆O₇

SMILES:

O1CCOCCOCCOc2c(OCCOCC1)cc(cc2)C(=O)C=C

InChI:

InChI=1/C19H26O7/c1-2-17(20)16-3-4-18-19(15-16)26-14-12-24-10-8-22-6-5-21-7-9-23-11-13-25-18/h2-4,15H,1,5-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.315 kcal/mol

Physical Properties
Molecular Weight: 366.41 g/mol	logS: -3.00618	SlogP: 1.8929	Reactive groups: 1

Topological Properties
Globularity: 0.0243718	Sterimol/B1: 2.80351	Sterimol/B2: 3.19019	Sterimol/B3: 5.65732
Sterimol/B4: 6.38869	Sterimol/L: 18.4609

Surface and Volume Properties
Accessible surface: 649.623	Positive charged surface: 504.414	Negative charged surface: 145.21	Volume: 354.125
Hydrophobic surface: 551.873	Hydrophilic surface: 97.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.