MMsINC Database Search


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

MMsINC code: MMs02274306

Type: Neutral
Formula: C₂₀H₂₀O₉

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(OC)cc1)c(O)c(OC)c(OC)c2OC

InChI:

InChI=1/C20H20O9/c1-24-11-7-6-9(8-10(11)21)15-17(25-2)13(22)12-14(23)18(26-3)20(28-5)19(27-4)16(12)29-15/h6-8,21,23H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.775 kcal/mol

Physical Properties
Molecular Weight: 404.371 g/mol	logS: -4.11252	SlogP: 2.7225	Reactive groups: 1

Topological Properties
Globularity: 0.075591	Sterimol/B1: 2.61322	Sterimol/B2: 3.7288	Sterimol/B3: 4.81329
Sterimol/B4: 7.45965	Sterimol/L: 17.8931

Surface and Volume Properties
Accessible surface: 647.177	Positive charged surface: 534.422	Negative charged surface: 112.755	Volume: 358
Hydrophobic surface: 501.915	Hydrophilic surface: 145.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.