MMsINC Database Search


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

MMsINC code: MMs01586288

Type: Neutral
Formula: C₁₅H₁₃BrO₅

SMILES:

Brc1cc(OCCOC(=O)c2ccc(O)cc2O)ccc1

InChI:

InChI=1/C15H13BrO5/c16-10-2-1-3-12(8-10)20-6-7-21-15(19)13-5-4-11(17)9-14(13)18/h1-5,8-9,17-18H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4802 kcal/mol

Physical Properties
Molecular Weight: 353.168 g/mol	logS: -3.97782	SlogP: 3.0961	Reactive groups: 0

Topological Properties
Globularity: 0.0523596	Sterimol/B1: 2.48539	Sterimol/B2: 2.74196	Sterimol/B3: 5.57093
Sterimol/B4: 6.03335	Sterimol/L: 16.4426

Surface and Volume Properties
Accessible surface: 565.299	Positive charged surface: 297.656	Negative charged surface: 267.643	Volume: 279.75
Hydrophobic surface: 435.086	Hydrophilic surface: 130.213

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.