MMsINC Database Search


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MMsINC code: MMs00022004

Type: Ionized
Formula: C₉H₇Br₂O₂-

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)/p-1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7885 kcal/mol

Physical Properties
Molecular Weight: 306.961 g/mol	logS: -3.80179	SlogP: 2.1514	Reactive groups: 1

Topological Properties
Globularity: 0.117662	Sterimol/B1: 3.05142	Sterimol/B2: 3.63511	Sterimol/B3: 4.38377
Sterimol/B4: 4.79648	Sterimol/L: 11.4914

Surface and Volume Properties
Accessible surface: 396.627	Positive charged surface: 127.238	Negative charged surface: 269.389	Volume: 203.5
Hydrophobic surface: 184.976	Hydrophilic surface: 211.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00022003
ALFAAESAR-ZINC01705959