MMsINC Database Search


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

MMsINC code: MMs02328482

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(OC)cc1)c(O)c(OC)c(O)c2

InChI:

InChI=1/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.905 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.64981	SlogP: 2.4109	Reactive groups: 1

Topological Properties
Globularity: 0.0452171	Sterimol/B1: 2.544	Sterimol/B2: 4.19329	Sterimol/B3: 4.29231
Sterimol/B4: 5.54056	Sterimol/L: 18.4556

Surface and Volume Properties
Accessible surface: 579.526	Positive charged surface: 431.106	Negative charged surface: 148.42	Volume: 312.125
Hydrophobic surface: 400.917	Hydrophilic surface: 178.609

Pharmacophoric Properties
Hydrogen bond donors: 3	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.