MMsINC Database Search


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

MMsINC code: MMs02315541

Type: Neutral
Formula: C₉H₈BrNO₄

SMILES:

BrCCOC(=O)c1ncccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1771 kcal/mol

Physical Properties
Molecular Weight: 274.07 g/mol	logS: -1.72432	SlogP: 1.3315	Reactive groups: 1

Topological Properties
Globularity: 0.0831608	Sterimol/B1: 3.50814	Sterimol/B2: 4.00275	Sterimol/B3: 4.03413
Sterimol/B4: 6.23558	Sterimol/L: 12.3042

Surface and Volume Properties
Accessible surface: 429.191	Positive charged surface: 234.331	Negative charged surface: 194.86	Volume: 201.75
Hydrophobic surface: 211.009	Hydrophilic surface: 218.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02315542
NCID-ZINC01681682