MMsINC Database Search


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

MMsINC code: MMs02276540

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(C(=O)C=C1c1ccc(OC)c(OC)c1OC)c(O)ccc2

InChI:

InChI=1/C18H16O6/c1-21-14-8-7-10(17(22-2)18(14)23-3)15-9-12(20)16-11(19)5-4-6-13(16)24-15/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.016 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.33768	SlogP: 3.0342	Reactive groups: 1

Topological Properties
Globularity: 0.0823977	Sterimol/B1: 2.64903	Sterimol/B2: 2.83194	Sterimol/B3: 4.58708
Sterimol/B4: 6.69351	Sterimol/L: 16.2219

Surface and Volume Properties
Accessible surface: 566.151	Positive charged surface: 415.473	Negative charged surface: 150.678	Volume: 300
Hydrophobic surface: 469.996	Hydrophilic surface: 96.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.