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NCID-ZINC01595539

MMsINC code: MMs02249817

Type: Neutral
Formula: C₈H₆Br₂O₂

SMILES:

BrC(Br)c1ccccc1C(O)=O

InChI:

InChI=1/C8H6Br2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7H,(H,11,12)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6836 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 293.942 g/mol	logS: -3.39563	SlogP: 3.2687	Reactive groups: 0

Topological Properties
Globularity: 0.0652722	Sterimol/B1: 3.01789	Sterimol/B2: 3.69692	Sterimol/B3: 3.87203
Sterimol/B4: 6.03281	Sterimol/L: 9.72429

Surface and Volume Properties
Accessible surface: 375.9	Positive charged surface: 130.017	Negative charged surface: 245.883	Volume: 186.25
Hydrophobic surface: 146.663	Hydrophilic surface: 229.237

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

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Ions/Tautomers related molecules

MMs02249818
NCID-ZINC01595539