MMsINC Database Search


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

MMsINC code: MMs02091814

Type: Neutral
Formula: C₂₅H₂₄O₆

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C\C(=O)c1c(OC)cc(OC)cc1O

InChI:

InChI=1/C25H24O6/c1-28-19-14-21(27)25(24(15-19)30-3)20(26)11-9-17-10-12-22(23(13-17)29-2)31-16-18-7-5-4-6-8-18/h4-15,27H,16H2,1-3H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.985 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -5.57098	SlogP: 5.1595	Reactive groups: 1

Topological Properties
Globularity: 0.0774678	Sterimol/B1: 2.17473	Sterimol/B2: 3.34766	Sterimol/B3: 6.74133
Sterimol/B4: 8.9379	Sterimol/L: 21.6997

Surface and Volume Properties
Accessible surface: 758.375	Positive charged surface: 516.954	Negative charged surface: 241.421	Volume: 404.875
Hydrophobic surface: 654.191	Hydrophilic surface: 104.184

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.