MMsINC Database Search


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

MMsINC code: MMs00679498

Type: Neutral
Formula: C₂₂H₁₇BrO₃

SMILES:

Brc1cc(ccc1)C(=O)COC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17BrO3/c23-20-8-4-7-19(14-20)21(24)15-26-22(25)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-12,14H,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4249 kcal/mol

Physical Properties
Molecular Weight: 409.279 g/mol	logS: -7.4441	SlogP: 5.08467	Reactive groups: 1

Topological Properties
Globularity: 0.0410898	Sterimol/B1: 3.62652	Sterimol/B2: 3.62791	Sterimol/B3: 4.77351
Sterimol/B4: 5.7416	Sterimol/L: 20.9278

Surface and Volume Properties
Accessible surface: 669.834	Positive charged surface: 301.467	Negative charged surface: 357.296	Volume: 360.125
Hydrophobic surface: 597.134	Hydrophilic surface: 72.7

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.