MMsINC Database Search


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

MMsINC code: MMs00008038

Type: Neutral
Formula: C₈H₆Br₂O₃

SMILES:

Brc1c(O)c(OC)cc(C=O)c1Br

InChI:

InChI=1/C8H6Br2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6963 kcal/mol

Physical Properties
Molecular Weight: 309.941 g/mol	logS: -3.2602	SlogP: 2.7383	Reactive groups: 1

Topological Properties
Globularity: 0.0248231	Sterimol/B1: 2.34467	Sterimol/B2: 2.40341	Sterimol/B3: 4.01755
Sterimol/B4: 5.77986	Sterimol/L: 11.4917

Surface and Volume Properties
Accessible surface: 389.544	Positive charged surface: 193.903	Negative charged surface: 195.641	Volume: 191
Hydrophobic surface: 292.552	Hydrophilic surface: 96.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.