MMsINC Database Search


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

MMsINC code: MMs00190436

Type: Neutral
Formula: C₁₈H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)C1C(NC(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H14BrNO3/c1-10-2-4-11(5-3-10)15-14(17(22)18(23)20-15)16(21)12-6-8-13(19)9-7-12/h2-9,14-15H,1H3,(H,20,23)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0421 kcal/mol

Physical Properties
Molecular Weight: 372.218 g/mol	logS: -5.43124	SlogP: 3.09212	Reactive groups: 0

Topological Properties
Globularity: 0.133882	Sterimol/B1: 3.06597	Sterimol/B2: 3.51793	Sterimol/B3: 3.98188
Sterimol/B4: 8.39562	Sterimol/L: 15.4797

Surface and Volume Properties
Accessible surface: 567.388	Positive charged surface: 240.082	Negative charged surface: 327.306	Volume: 305.875
Hydrophobic surface: 432.216	Hydrophilic surface: 135.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00190439
ASINEX-ZINC00846796