MMsINC Database Search


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

MMsINC code: MMs02264335

Type: Ionized
Formula: C₉H₈BrO₃-

SMILES:

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

InChI:

InChI=1/C9H9BrO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,(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)=28.1795 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -2.50572	SlogP: 0.7488	Reactive groups: 0

Topological Properties
Globularity: 0.124774	Sterimol/B1: 3.55509	Sterimol/B2: 3.58919	Sterimol/B3: 3.81744
Sterimol/B4: 4.04775	Sterimol/L: 11.7157

Surface and Volume Properties
Accessible surface: 374.258	Positive charged surface: 146.459	Negative charged surface: 227.799	Volume: 182.5
Hydrophobic surface: 196.381	Hydrophilic surface: 177.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02264334
NCID-ZINC01614501