MMsINC Database Search


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MMsINC code: MMs03092040

Type: Neutral
Formula: C₂₄H₂₈O₆

SMILES:

O(C)c1cc(OC)c(C(=O)\C=C\c2cc(OC)c(OC)cc2)c(O)c1CC=C(C)C

InChI:

InChI=1/C24H28O6/c1-15(2)7-10-17-20(28-4)14-22(30-6)23(24(17)26)18(25)11-8-16-9-12-19(27-3)21(13-16)29-5/h7-9,11-14,26H,10H2,1-6H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.894 kcal/mol

Physical Properties
Molecular Weight: 412.482 g/mol	logS: -5.62204	SlogP: 4.83137	Reactive groups: 1

Topological Properties
Globularity: 0.112737	Sterimol/B1: 2.5048	Sterimol/B2: 3.88466	Sterimol/B3: 5.58992
Sterimol/B4: 9.57773	Sterimol/L: 18.5289

Surface and Volume Properties
Accessible surface: 748.345	Positive charged surface: 566.762	Negative charged surface: 181.583	Volume: 409.625
Hydrophobic surface: 664.32	Hydrophilic surface: 84.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.