MMsINC Database Search


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

ACROSORGANICS-ZINC00156261

MMsINC code: MMs00005387

Type: Ionized
Formula: C₈H₆BrO₂-

SMILES:

Brc1cc(ccc1)CC(=O)[O-]

InChI:

InChI=1/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 214.038 g/mol	logS: -2.76659	SlogP: 0.74147	Reactive groups: 0

Topological Properties
Globularity: 0.0977583	Sterimol/B1: 2.4617	Sterimol/B2: 2.72739	Sterimol/B3: 2.95848
Sterimol/B4: 6.14016	Sterimol/L: 9.78935

Surface and Volume Properties
Accessible surface: 350.847	Positive charged surface: 122.371	Negative charged surface: 228.476	Volume: 159.875
Hydrophobic surface: 264.215	Hydrophilic surface: 86.632

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

MMs00005386
ACROSORGANICS-ZINC00156261