MMsINC Database Search


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MMsINC code: MMs00022008

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)=35.3167 kcal/mol

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

Topological Properties
Globularity: 0.0992537	Sterimol/B1: 3.57588	Sterimol/B2: 4.01859	Sterimol/B3: 4.30289
Sterimol/B4: 4.70819	Sterimol/L: 11.8358

Surface and Volume Properties
Accessible surface: 401.658	Positive charged surface: 121.339	Negative charged surface: 280.319	Volume: 202.875
Hydrophobic surface: 180.573	Hydrophilic surface: 221.085

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:

MMs00022007
ALFAAESAR-ZINC01705961