MMsINC Database Search


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

MMsINC code: MMs02375518

Type: Neutral
Formula: C₂₅H₂₈O₆

SMILES:

O1c2c(ccc(OC(=O)C)c2COC(=O)C)C(CC)=C(C1(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C25H28O6/c1-7-19-20-12-13-22(30-16(3)27)21(14-29-15(2)26)24(20)31-25(4,5)23(19)17-8-10-18(28-6)11-9-17/h8-13H,7,14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.315 kcal/mol

Physical Properties
Molecular Weight: 424.493 g/mol	logS: -6.134	SlogP: 5.4418	Reactive groups: 0

Topological Properties
Globularity: 0.0782436	Sterimol/B1: 2.29611	Sterimol/B2: 4.00614	Sterimol/B3: 4.53353
Sterimol/B4: 9.0081	Sterimol/L: 19.1939

Surface and Volume Properties
Accessible surface: 696.416	Positive charged surface: 459.455	Negative charged surface: 236.961	Volume: 415.625
Hydrophobic surface: 555.613	Hydrophilic surface: 140.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.