MMsINC Database Search


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

MMsINC code: MMs01759558

Type: Neutral
Formula: C₁₉H₁₆O₉

SMILES:

O(C(=O)C)C1=CC=Cc2c(C1=O)c(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c2

InChI:

InChI=1/C19H16O9/c1-9(20)25-14-7-5-6-13-8-15(26-10(2)21)18(27-11(3)22)19(28-12(4)23)16(13)17(14)24/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.347 kcal/mol

Physical Properties
Molecular Weight: 388.328 g/mol	logS: -4.27394	SlogP: 2.119	Reactive groups: 1

Topological Properties
Globularity: 0.072965	Sterimol/B1: 2.62835	Sterimol/B2: 4.55333	Sterimol/B3: 5.20722
Sterimol/B4: 6.47011	Sterimol/L: 15.7174

Surface and Volume Properties
Accessible surface: 608.462	Positive charged surface: 334.568	Negative charged surface: 273.894	Volume: 333.5
Hydrophobic surface: 477.372	Hydrophilic surface: 131.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.