MMsINC Database Search


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

MMsINC code: MMs03007309

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O1CC(Cc2c1c(OC)c(O)cc2)c1ccc(OC)c(O)c1OC

InChI:

InChI=1/C18H20O6/c1-21-14-7-5-12(17(22-2)15(14)20)11-8-10-4-6-13(19)18(23-3)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.609 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -2.7503	SlogP: 2.84227	Reactive groups: 0

Topological Properties
Globularity: 0.121133	Sterimol/B1: 2.15683	Sterimol/B2: 4.08057	Sterimol/B3: 4.71622
Sterimol/B4: 6.9534	Sterimol/L: 16.7018

Surface and Volume Properties
Accessible surface: 573.141	Positive charged surface: 447.527	Negative charged surface: 125.614	Volume: 309.5
Hydrophobic surface: 457.857	Hydrophilic surface: 115.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.