MMsINC Database Search


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

MMsINC code: MMs01461580

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(CC(OCc1c2c(ccc1)cccc2)=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18O4/c1-22-17-9-11-18(12-10-17)23-14-20(21)24-13-16-7-4-6-15-5-2-3-8-19(15)16/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1246 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.53959	SlogP: 4.237	Reactive groups: 1

Topological Properties
Globularity: 0.00407149	Sterimol/B1: 2.37504	Sterimol/B2: 2.38897	Sterimol/B3: 3.68743
Sterimol/B4: 5.99697	Sterimol/L: 20.521

Surface and Volume Properties
Accessible surface: 611.65	Positive charged surface: 368.281	Negative charged surface: 232.27	Volume: 315.125
Hydrophobic surface: 550.981	Hydrophilic surface: 60.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.