MMsINC Database Search


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

MMsINC code: MMs02185382

Type: Neutral
Formula: C₂₆H₂₂O₆

SMILES:

O(C)c1ccc(cc1O)\C=C/C(=O)c1cc(ccc1)C(=O)\C=C/c1cc(O)c(OC)cc1

InChI:

InChI=1/C26H22O6/c1-31-25-12-8-17(14-23(25)29)6-10-21(27)19-4-3-5-20(16-19)22(28)11-7-18-9-13-26(32-2)24(30)15-18/h3-16,29-30H,1-2H3/b10-6-,11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.131 kcal/mol

Physical Properties
Molecular Weight: 430.456 g/mol	logS: -5.919	SlogP: 4.9072	Reactive groups: 1

Topological Properties
Globularity: 0.0642032	Sterimol/B1: 2.58612	Sterimol/B2: 3.36564	Sterimol/B3: 4.40161
Sterimol/B4: 11.5909	Sterimol/L: 15.7377

Surface and Volume Properties
Accessible surface: 734.577	Positive charged surface: 485.13	Negative charged surface: 249.447	Volume: 407.5
Hydrophobic surface: 594.051	Hydrophilic surface: 140.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.