MMsINC Database Search


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

MMsINC code: MMs03033915

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O1c2cc(ccc2OC1)CC(C(Cc1cc2OCOc2cc1)CO)CO

InChI:

InChI=1/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.618 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -2.90706	SlogP: 2.14614	Reactive groups: 0

Topological Properties
Globularity: 0.0719875	Sterimol/B1: 2.48752	Sterimol/B2: 4.01564	Sterimol/B3: 4.68241
Sterimol/B4: 5.88521	Sterimol/L: 19.3494

Surface and Volume Properties
Accessible surface: 594.863	Positive charged surface: 422.155	Negative charged surface: 172.708	Volume: 331.375
Hydrophobic surface: 404.931	Hydrophilic surface: 189.932

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

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.