MMsINC Database Search


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

MMsINC code: MMs02412375

Type: Neutral
Formula: C₂₆H₂₆O₇

SMILES:

O(C)c1c(C(=O)\C=C/c2ccc(OCc3ccccc3)cc2)c(O)c(OC)c(OC)c1OC

InChI:

InChI=1/C26H26O7/c1-29-23-21(22(28)24(30-2)26(32-4)25(23)31-3)20(27)15-12-17-10-13-19(14-11-17)33-16-18-8-6-5-7-9-18/h5-15,28H,16H2,1-4H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.324 kcal/mol

Physical Properties
Molecular Weight: 450.487 g/mol	logS: -5.62136	SlogP: 5.1681	Reactive groups: 1

Topological Properties
Globularity: 0.0482258	Sterimol/B1: 2.0517	Sterimol/B2: 5.00709	Sterimol/B3: 5.68508
Sterimol/B4: 7.36967	Sterimol/L: 20.5858

Surface and Volume Properties
Accessible surface: 741.701	Positive charged surface: 545.374	Negative charged surface: 196.327	Volume: 432.125
Hydrophobic surface: 678.408	Hydrophilic surface: 63.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.