MMsINC Database Search


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

MMsINC code: MMs00785159

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(OCC=C)=O

InChI:

InChI=1/C20H18BrNO4/c1-3-12-26-20(24)18(13-14-8-10-15(25-2)11-9-14)22-19(23)16-6-4-5-7-17(16)21/h3-11,13H,1,12H2,2H3,(H,22,23)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.456 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -5.91545	SlogP: 3.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0487896	Sterimol/B1: 2.79592	Sterimol/B2: 3.54064	Sterimol/B3: 3.82627
Sterimol/B4: 7.69222	Sterimol/L: 18.728

Surface and Volume Properties
Accessible surface: 636.067	Positive charged surface: 351.26	Negative charged surface: 284.806	Volume: 354
Hydrophobic surface: 529.96	Hydrophilic surface: 106.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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.