MMsINC Database Search


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

MMsINC code: MMs02217727

Type: Neutral
Formula: C₁₄H₁₂Br₂O₂

SMILES:

Brc1cc(-c2cc(Br)ccc2OC)c(OC)cc1

InChI:

InChI=1/C14H12Br2O2/c1-17-13-5-3-9(15)7-11(13)12-8-10(16)4-6-14(12)18-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4862 kcal/mol

Physical Properties
Molecular Weight: 372.056 g/mol	logS: -6.0928	SlogP: 4.8958	Reactive groups: 0

Topological Properties
Globularity: 0.253871	Sterimol/B1: 2.21724	Sterimol/B2: 2.65667	Sterimol/B3: 5.92681
Sterimol/B4: 7.58341	Sterimol/L: 12.0322

Surface and Volume Properties
Accessible surface: 521.566	Positive charged surface: 254.472	Negative charged surface: 264.959	Volume: 274.25
Hydrophobic surface: 516.896	Hydrophilic surface: 4.6700000000001

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.