MMsINC Database Search


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

MMsINC code: MMs02339358

Type: Neutral
Formula: C₉H₈BrNO₄

SMILES:

BrC(CC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C9H8BrNO4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.619 kcal/mol

Physical Properties
Molecular Weight: 274.07 g/mol	logS: -3.11996	SlogP: 2.601	Reactive groups: 1

Topological Properties
Globularity: 0.0723295	Sterimol/B1: 2.52677	Sterimol/B2: 2.80092	Sterimol/B3: 4.55892
Sterimol/B4: 6.33391	Sterimol/L: 13.1564

Surface and Volume Properties
Accessible surface: 411.187	Positive charged surface: 156.794	Negative charged surface: 254.393	Volume: 196.875
Hydrophobic surface: 166.458	Hydrophilic surface: 244.729

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

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

MMs02339359
NCID-ZINC01712636