MMsINC Database Search


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

MMsINC code: MMs00747086

Type: Neutral
Formula: C₁₇H₁₉BrO₃

SMILES:

Brc1ccc(OCCCOc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C17H19BrO3/c1-2-19-15-8-10-17(11-9-15)21-13-3-12-20-16-6-4-14(18)5-7-16/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7723 kcal/mol

Physical Properties
Molecular Weight: 351.24 g/mol	logS: -4.94973	SlogP: 4.6957	Reactive groups: 0

Topological Properties
Globularity: 0.00759142	Sterimol/B1: 2.37515	Sterimol/B2: 2.37694	Sterimol/B3: 3.18301
Sterimol/B4: 6.4562	Sterimol/L: 20.625

Surface and Volume Properties
Accessible surface: 615.925	Positive charged surface: 346.872	Negative charged surface: 269.052	Volume: 309.5
Hydrophobic surface: 572.601	Hydrophilic surface: 43.324

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.