MMsINC Database Search


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

MMsINC code: MMs00834304

Type: Ionized
Formula: C₁₀H₁₀BrO₃-

SMILES:

Brc1ccc(OC(C(=O)[O-])(C)C)cc1

InChI:

InChI=1/C10H11BrO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6338 kcal/mol

Physical Properties
Molecular Weight: 258.091 g/mol	logS: -3.43636	SlogP: 1.3564	Reactive groups: 0

Topological Properties
Globularity: 0.137694	Sterimol/B1: 2.29576	Sterimol/B2: 3.28701	Sterimol/B3: 4.63491
Sterimol/B4: 5.55736	Sterimol/L: 12.8069

Surface and Volume Properties
Accessible surface: 412.507	Positive charged surface: 172.639	Negative charged surface: 239.868	Volume: 204.5
Hydrophobic surface: 310.833	Hydrophilic surface: 101.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00834303
CHEMDIV-ZINC00133874