MMsINC Database Search


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

MMsINC code: MMs02217857

Type: Neutral
Formula: C₁₉H₁₈O₈

SMILES:

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

InChI:

InChI=1/C19H18O8/c1-23-13-7-9(5-6-10(13)20)12-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.574 kcal/mol

Physical Properties
Molecular Weight: 374.345 g/mol	logS: -4.02611	SlogP: 2.7484	Reactive groups: 1

Topological Properties
Globularity: 0.0359265	Sterimol/B1: 2.43401	Sterimol/B2: 2.49588	Sterimol/B3: 3.97034
Sterimol/B4: 8.41717	Sterimol/L: 16.852

Surface and Volume Properties
Accessible surface: 593.743	Positive charged surface: 442.442	Negative charged surface: 151.301	Volume: 330
Hydrophobic surface: 441.247	Hydrophilic surface: 152.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.