MMsINC Database Search


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

MMsINC code: MMs03239491

Type: Neutral
Formula: C₁₁H₁₁BrO₄

SMILES:

BrC(Cc1ccccc1C(O)=O)C(OC)=O

InChI:

InChI=1/C11H11BrO4/c1-16-11(15)9(12)6-7-4-2-3-5-8(7)10(13)14/h2-5,9H,6H2,1H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9846 kcal/mol

Physical Properties
Molecular Weight: 287.109 g/mol	logS: -2.89101	SlogP: 2.28367	Reactive groups: 0

Topological Properties
Globularity: 0.0524919	Sterimol/B1: 3.17303	Sterimol/B2: 3.69882	Sterimol/B3: 4.34444
Sterimol/B4: 5.06639	Sterimol/L: 13.2991

Surface and Volume Properties
Accessible surface: 441.797	Positive charged surface: 241.48	Negative charged surface: 200.317	Volume: 222.375
Hydrophobic surface: 263.517	Hydrophilic surface: 178.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs03239492
PUBCHEM-ZINC05320229