MMsINC Database Search


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

MMsINC code: MMs01851741

Type: Neutral
Formula: C₂₆H₂₁BrO₆

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OCC(OCc1ccccc1)=O)C(OCC)=O

InChI:

InChI=1/C26H21BrO6/c1-2-30-26(29)24-19-13-22(31-16-23(28)32-15-17-9-5-3-6-10-17)20(27)14-21(19)33-25(24)18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.33 kcal/mol

Physical Properties
Molecular Weight: 509.352 g/mol	logS: -9.25117	SlogP: 6.4276	Reactive groups: 1

Topological Properties
Globularity: 0.0330976	Sterimol/B1: 2.11941	Sterimol/B2: 2.52206	Sterimol/B3: 5.54196
Sterimol/B4: 11.8182	Sterimol/L: 20.6531

Surface and Volume Properties
Accessible surface: 791	Positive charged surface: 416.291	Negative charged surface: 369.291	Volume: 436.125
Hydrophobic surface: 683.549	Hydrophilic surface: 107.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.