MMsINC Database Search


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

MMsINC code: MMs01733519

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1CCCOc2c1cc(cc2)CC(=O)c1cc(CC)c(OC)cc1O

InChI:

InChI=1/C20H22O5/c1-3-14-11-15(17(22)12-19(14)23-2)16(21)9-13-5-6-18-20(10-13)25-8-4-7-24-18/h5-6,10-12,22H,3-4,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.81 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.33465	SlogP: 3.54984	Reactive groups: 0

Topological Properties
Globularity: 0.0575457	Sterimol/B1: 2.42306	Sterimol/B2: 3.63018	Sterimol/B3: 4.4917
Sterimol/B4: 7.52459	Sterimol/L: 18.5676

Surface and Volume Properties
Accessible surface: 609.666	Positive charged surface: 458.155	Negative charged surface: 151.511	Volume: 330.375
Hydrophobic surface: 501.429	Hydrophilic surface: 108.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.