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MMsINC code: MMs03913953

Type: Ionized
Formula: C₁₁H₁₁Br₂O₄-

SMILES:

BrC(C(Br)C(=O)[O-])c1cc(OC)c(OC)cc1

InChI:

InChI=1/C11H12Br2O4/c1-16-7-4-3-6(5-8(7)17-2)9(12)10(13)11(14)15/h3-5,9-10H,1-2H3,(H,14,15)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8484 kcal/mol

Physical Properties
Molecular Weight: 367.013 g/mol	logS: -3.90255	SlogP: 2.1686	Reactive groups: 1

Topological Properties
Globularity: 0.0675112	Sterimol/B1: 2.22062	Sterimol/B2: 4.34246	Sterimol/B3: 4.68056
Sterimol/B4: 7.20753	Sterimol/L: 13.8344

Surface and Volume Properties
Accessible surface: 489.089	Positive charged surface: 244.164	Negative charged surface: 244.925	Volume: 254.25
Hydrophobic surface: 255.117	Hydrophilic surface: 233.972

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

MMs03913952
SIAL-ZINC02164038