MMsINC Database Search


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

MMsINC code: MMs00618665

Type: Neutral
Formula: C₁₁H₁₁BrO₄

SMILES:

Brc1cc(C=O)c(OCC(OCC)=O)cc1

InChI:

InChI=1/C11H11BrO4/c1-2-15-11(14)7-16-10-4-3-9(12)5-8(10)6-13/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5227 kcal/mol

Physical Properties
Molecular Weight: 287.109 g/mol	logS: -3.26714	SlogP: 2.2035	Reactive groups: 1

Topological Properties
Globularity: 0.0131118	Sterimol/B1: 2.37634	Sterimol/B2: 2.37945	Sterimol/B3: 3.85089
Sterimol/B4: 5.39718	Sterimol/L: 16.1385

Surface and Volume Properties
Accessible surface: 473.505	Positive charged surface: 251.925	Negative charged surface: 221.579	Volume: 226.5
Hydrophobic surface: 344.954	Hydrophilic surface: 128.551

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: 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.