MMsINC Database Search


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

MMsINC code: MMs00745209

Type: Neutral
Formula: C₁₅H₁₅BrO₃

SMILES:

Brc1cc(OCCOc2cc(OC)ccc2)ccc1

InChI:

InChI=1/C15H15BrO3/c1-17-13-5-3-7-15(11-13)19-9-8-18-14-6-2-4-12(16)10-14/h2-7,10-11H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4774 kcal/mol

Physical Properties
Molecular Weight: 323.186 g/mol	logS: -4.42075	SlogP: 3.9155	Reactive groups: 0

Topological Properties
Globularity: 0.0367942	Sterimol/B1: 2.48941	Sterimol/B2: 3.60048	Sterimol/B3: 3.6194
Sterimol/B4: 5.37205	Sterimol/L: 17.1046

Surface and Volume Properties
Accessible surface: 548.87	Positive charged surface: 312.042	Negative charged surface: 236.827	Volume: 272.5
Hydrophobic surface: 528.454	Hydrophilic surface: 20.416

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.