MMsINC Database Search


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

MMsINC code: MMs00870640

Type: Neutral
Formula: C₂₂H₁₇BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C3=C(CCCCC3)c1c2

InChI:

InChI=1/C22H17BrO3/c23-14-8-6-13(7-9-14)19-12-25-20-11-21-17(10-18(19)20)15-4-2-1-3-5-16(15)22(24)26-21/h6-12H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.434 kcal/mol

Physical Properties
Molecular Weight: 409.279 g/mol	logS: -9.52407	SlogP: 6.499	Reactive groups: 0

Topological Properties
Globularity: 0.047035	Sterimol/B1: 2.37518	Sterimol/B2: 3.92994	Sterimol/B3: 6.03366
Sterimol/B4: 6.1195	Sterimol/L: 15.2599

Surface and Volume Properties
Accessible surface: 595.708	Positive charged surface: 290.611	Negative charged surface: 299.964	Volume: 344
Hydrophobic surface: 524.373	Hydrophilic surface: 71.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.