MMsINC Database Search


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

MMsINC code: MMs00745130

Type: Neutral
Formula: C₁₆H₁₇BrO₃

SMILES:

Brc1cc(OCCCOc2ccccc2OC)ccc1

InChI:

InChI=1/C16H17BrO3/c1-18-15-8-2-3-9-16(15)20-11-5-10-19-14-7-4-6-13(17)12-14/h2-4,6-9,12H,5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5243 kcal/mol

Physical Properties
Molecular Weight: 337.213 g/mol	logS: -4.62252	SlogP: 4.3056	Reactive groups: 0

Topological Properties
Globularity: 0.00825613	Sterimol/B1: 2.37763	Sterimol/B2: 2.37798	Sterimol/B3: 2.57314
Sterimol/B4: 7.49927	Sterimol/L: 17.1266

Surface and Volume Properties
Accessible surface: 580.374	Positive charged surface: 334.141	Negative charged surface: 246.234	Volume: 293.25
Hydrophobic surface: 559.637	Hydrophilic surface: 20.737

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.