MMsINC Database Search


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

MMsINC code: MMs02218047

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O1CC(Cc2cc(OC)c(O)cc2)C(Cc2cc(OC)c(O)cc2)C1=O

InChI:

InChI=1/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.532 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -3.01596	SlogP: 2.68934	Reactive groups: 0

Topological Properties
Globularity: 0.0566021	Sterimol/B1: 2.41393	Sterimol/B2: 2.85929	Sterimol/B3: 4.82914
Sterimol/B4: 6.59638	Sterimol/L: 17.445

Surface and Volume Properties
Accessible surface: 617.766	Positive charged surface: 439.613	Negative charged surface: 178.153	Volume: 337.25
Hydrophobic surface: 452.415	Hydrophilic surface: 165.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.