MMsINC Database Search


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

MMsINC code: MMs02275703

Type: Neutral
Formula: C₂₁H₂₀O₉

SMILES:

O1c2cc(-c3c(OC)c(OC)c(OC)cc3C(O)=O)c(cc2OC1)\C=C\C(OC)=O

InChI:

InChI=1/C21H20O9/c1-25-16-9-13(21(23)24)18(20(28-4)19(16)27-3)12-8-15-14(29-10-30-15)7-11(12)5-6-17(22)26-2/h5-9H,10H2,1-4H3,(H,23,24)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.438 kcal/mol

Physical Properties
Molecular Weight: 416.382 g/mol	logS: -4.77445	SlogP: 2.9925	Reactive groups: 0

Topological Properties
Globularity: 0.34403	Sterimol/B1: 4.40149	Sterimol/B2: 4.5261	Sterimol/B3: 6.68663
Sterimol/B4: 9.26997	Sterimol/L: 15.3165

Surface and Volume Properties
Accessible surface: 667.411	Positive charged surface: 514.338	Negative charged surface: 152.791	Volume: 369.25
Hydrophobic surface: 477.104	Hydrophilic surface: 190.307

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

MMs02275704
NCID-ZINC01630493