MMsINC Database Search


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

MMsINC code: MMs01839392

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1ccccc1\C=C/1\Oc2c(ccc(O)c2CN2CCOCC2)C\1=O

InChI:

InChI=1/C20H18BrNO4/c21-16-4-2-1-3-13(16)11-18-19(24)14-5-6-17(23)15(20(14)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.559 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -5.43986	SlogP: 3.8695	Reactive groups: 1

Topological Properties
Globularity: 0.0577808	Sterimol/B1: 3.01184	Sterimol/B2: 4.10279	Sterimol/B3: 5.40792
Sterimol/B4: 6.26015	Sterimol/L: 16.5645

Surface and Volume Properties
Accessible surface: 607.495	Positive charged surface: 369.97	Negative charged surface: 237.525	Volume: 344.125
Hydrophobic surface: 523.785	Hydrophilic surface: 83.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01839393
IBS-ZINC02347798