MMsINC Database Search


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

MMsINC code: MMs01312595

Type: Neutral
Formula: C₂₆H₁₉BrO₆

SMILES:

Brc1c2c(oc(C=O)c2C(OCC)=O)c(cc1OC(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C26H19BrO6/c1-3-31-26(30)21-20(14-28)32-24-15(2)13-19(23(27)22(21)24)33-25(29)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.105 kcal/mol

Physical Properties
Molecular Weight: 507.336 g/mol	logS: -9.48948	SlogP: 6.37912	Reactive groups: 1

Topological Properties
Globularity: 0.0497207	Sterimol/B1: 2.53221	Sterimol/B2: 2.75142	Sterimol/B3: 4.89131
Sterimol/B4: 11.3375	Sterimol/L: 21.2302

Surface and Volume Properties
Accessible surface: 746.749	Positive charged surface: 378.968	Negative charged surface: 351.067	Volume: 427.125
Hydrophobic surface: 596.236	Hydrophilic surface: 150.513

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.