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MMsINC code: MMs02364252

Type: Ionized
Formula: C₁₀H₉Br₂O₂-

SMILES:

BrC(C(Br)(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C10H10Br2O2/c1-10(12,9(13)14)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,13,14)/p-1/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5898 kcal/mol

Physical Properties
Molecular Weight: 320.988 g/mol	logS: -4.129	SlogP: 2.5415	Reactive groups: 1

Topological Properties
Globularity: 0.1272	Sterimol/B1: 2.40498	Sterimol/B2: 3.70739	Sterimol/B3: 5.18338
Sterimol/B4: 5.25868	Sterimol/L: 11.9436

Surface and Volume Properties
Accessible surface: 407.677	Positive charged surface: 138.468	Negative charged surface: 269.21	Volume: 222
Hydrophobic surface: 194.76	Hydrophilic surface: 212.917

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:

MMs02364251
NCID-ZINC01755195