MMsINC Database Search


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

MMsINC code: MMs01624345

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1ccc(OC(=O)c2oc3c(cccc3)c2COC)cc1

InChI:

InChI=1/C17H13BrO4/c1-20-10-14-13-4-2-3-5-15(13)22-16(14)17(19)21-12-8-6-11(18)7-9-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4856 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -6.30378	SlogP: 4.8273	Reactive groups: 0

Topological Properties
Globularity: 0.0524243	Sterimol/B1: 2.04322	Sterimol/B2: 3.27086	Sterimol/B3: 3.56599
Sterimol/B4: 9.09661	Sterimol/L: 17.4146

Surface and Volume Properties
Accessible surface: 574.036	Positive charged surface: 303.673	Negative charged surface: 265.153	Volume: 296.75
Hydrophobic surface: 523.367	Hydrophilic surface: 50.669

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.