MMsINC Database Search


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

MMsINC code: MMs00597619

Type: Neutral
Formula: C₁₃H₉BrO₅

SMILES:

Brc1oc(cc1)C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C13H9BrO5/c1-17-12(15)8-2-4-9(5-3-8)18-13(16)10-6-7-11(14)19-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9693 kcal/mol

Physical Properties
Molecular Weight: 325.114 g/mol	logS: -5.03389	SlogP: 3.0479	Reactive groups: 0

Topological Properties
Globularity: 0.034046	Sterimol/B1: 3.0067	Sterimol/B2: 3.49328	Sterimol/B3: 3.92778
Sterimol/B4: 4.22148	Sterimol/L: 17.5221

Surface and Volume Properties
Accessible surface: 516.099	Positive charged surface: 251.87	Negative charged surface: 264.23	Volume: 249
Hydrophobic surface: 427.528	Hydrophilic surface: 88.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.