MMsINC Database Search


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

MMsINC code: MMs00022640

Type: Neutral
Formula: C₉H₉BrO₂

SMILES:

BrC(C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C9H9BrO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1956 kcal/mol

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -2.74858	SlogP: 2.9362	Reactive groups: 0

Topological Properties
Globularity: 0.0688893	Sterimol/B1: 2.38762	Sterimol/B2: 3.10461	Sterimol/B3: 4.21587
Sterimol/B4: 5.01186	Sterimol/L: 11.8539

Surface and Volume Properties
Accessible surface: 377.01	Positive charged surface: 176.37	Negative charged surface: 200.64	Volume: 179
Hydrophobic surface: 179.767	Hydrophilic surface: 197.243

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

MMs00022641
ALFAAESAR-ZINC02163689