MMsINC Database Search


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

MMsINC code: MMs00655195

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1cc2c(oc(C(Oc3ccc(OC)cc3)=O)c2C)cc1

InChI:

InChI=1/C17H13BrO4/c1-10-14-9-11(18)3-8-15(14)22-16(10)17(19)21-13-6-4-12(20-2)5-7-13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7567 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -6.39843	SlogP: 4.73152	Reactive groups: 0

Topological Properties
Globularity: 0.0426697	Sterimol/B1: 2.04169	Sterimol/B2: 2.72615	Sterimol/B3: 4.2765
Sterimol/B4: 6.9233	Sterimol/L: 19.4275

Surface and Volume Properties
Accessible surface: 565.884	Positive charged surface: 295.937	Negative charged surface: 264.546	Volume: 295.25
Hydrophobic surface: 516.402	Hydrophilic surface: 49.482

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.