MMsINC Database Search


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MMsINC code: MMs00022005

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8258 kcal/mol

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

Topological Properties
Globularity: 0.0844053	Sterimol/B1: 3.56879	Sterimol/B2: 3.59548	Sterimol/B3: 4.07225
Sterimol/B4: 4.17493	Sterimol/L: 12.0433

Surface and Volume Properties
Accessible surface: 397.267	Positive charged surface: 153.985	Negative charged surface: 243.282	Volume: 202.75
Hydrophobic surface: 186.424	Hydrophilic surface: 210.843

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

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Ions/Tautomers related molecules

MMs00022006
ALFAAESAR-ZINC01705960