MMsINC Database Search


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

MMsINC code: MMs00022003

Type: Neutral
Formula: C₉H₈Br₂O₂

SMILES:

BrC(C(Br)C(O)=O)c1ccccc1

InChI:

InChI=1/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4719 kcal/mol

Physical Properties
Molecular Weight: 307.969 g/mol	logS: -3.54134	SlogP: 3.4861	Reactive groups: 1

Topological Properties
Globularity: 0.0923298	Sterimol/B1: 2.77798	Sterimol/B2: 3.71736	Sterimol/B3: 4.27242
Sterimol/B4: 4.68825	Sterimol/L: 12.0198

Surface and Volume Properties
Accessible surface: 395.199	Positive charged surface: 153.935	Negative charged surface: 241.263	Volume: 202.625
Hydrophobic surface: 183.773	Hydrophilic surface: 211.426

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00022004
ALFAAESAR-ZINC01705959