MMsINC Database Search


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

MMsINC code: MMs01084913

Type: Neutral
Formula: C₉H₆BrNO₆

SMILES:

Brc1cc(C(O)=O)c(OC(=O)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C9H6BrNO6/c1-4(12)17-8-6(9(13)14)2-5(10)3-7(8)11(15)16/h2-3H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5124 kcal/mol

Physical Properties
Molecular Weight: 304.052 g/mol	logS: -3.58842	SlogP: 1.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0519438	Sterimol/B1: 2.66129	Sterimol/B2: 3.09897	Sterimol/B3: 5.53425
Sterimol/B4: 5.60043	Sterimol/L: 12.3542

Surface and Volume Properties
Accessible surface: 420.661	Positive charged surface: 151.628	Negative charged surface: 269.033	Volume: 206
Hydrophobic surface: 240.433	Hydrophilic surface: 180.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01084914
CHEMSTAR-ZINC03159904